MMsINC Database Search


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MMsINC code: MMs00896424

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)CC(=O)NCc2ncccc2)C(=C1)C

InChI:

InChI=1/C19H17N5O2/c1-13-10-17(25)22-19-15-7-2-3-8-16(15)23(24(13)19)12-18(26)21-11-14-6-4-5-9-20-14/h2-10H,11-12H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.897 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -3.42115	SlogP: 1.892	Reactive groups: 0

Topological Properties
Globularity: 0.0400113	Sterimol/B1: 2.53257	Sterimol/B2: 3.05909	Sterimol/B3: 3.96448
Sterimol/B4: 8.81967	Sterimol/L: 16.5459

Surface and Volume Properties
Accessible surface: 591.486	Positive charged surface: 347.993	Negative charged surface: 243.493	Volume: 324.5
Hydrophobic surface: 452.362	Hydrophilic surface: 139.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.