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ENAMINE-ZINC06650608

MMsINC code: MMs01691463

Type: Ionized
Formula: C₁₇H₂₀N₇O₃+

SMILES:

O=C1NNC(=O)c2c1c(N\N=C(/C(=O)N1CC[NH+](CC1)CC)\C#N)ccc2

InChI:

InChI=1/C17H19N7O3/c1-2-23-6-8-24(9-7-23)17(27)13(10-18)20-19-12-5-3-4-11-14(12)16(26)22-21-15(11)25/h3-5,19H,2,6-9H2,1H3,(H,21,25)(H,22,26)/p+1/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.946 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.393 g/mol	logS: -2.88433	SlogP: -1.88672	Reactive groups: 0

Topological Properties
Globularity: 0.0867503	Sterimol/B1: 2.92109	Sterimol/B2: 3.2517	Sterimol/B3: 5.17271
Sterimol/B4: 7.44785	Sterimol/L: 17.7273

Surface and Volume Properties
Accessible surface: 620.759	Positive charged surface: 414.094	Negative charged surface: 206.665	Volume: 339.875
Hydrophobic surface: 314.483	Hydrophilic surface: 306.276

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01691462
ENAMINE-ZINC06650608