MMsINC Database Search


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MMsINC code: MMs00327847

Type: Neutral
Formula: C₁₇H₁₉N₇O₂

SMILES:

O1CCN(CC1)c1nc(nc(OC)n1)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H19N7O2/c1-25-17-21-15(20-16(22-17)24-6-8-26-9-7-24)23-19-11-12-10-18-14-5-3-2-4-13(12)14/h2-5,10-11,18H,6-9H2,1H3,(H,20,21,22,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6822 kcal/mol

Physical Properties
Molecular Weight: 353.386 g/mol	logS: -4.43662	SlogP: 1.6441	Reactive groups: 0

Topological Properties
Globularity: 0.0138614	Sterimol/B1: 2.55851	Sterimol/B2: 3.02856	Sterimol/B3: 3.05448
Sterimol/B4: 8.4648	Sterimol/L: 17.9625

Surface and Volume Properties
Accessible surface: 599.941	Positive charged surface: 441.854	Negative charged surface: 152.448	Volume: 329.875
Hydrophobic surface: 415.593	Hydrophilic surface: 184.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.