MMsINC Database Search


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MMsINC code: MMs00587126

Type: Neutral
Formula: C₁₈H₁₃N₅

SMILES:

n1c2c(nc3c1cccc3)n(c(N)c2C#N)-c1ccc(cc1)C

InChI:

InChI=1/C18H13N5/c1-11-6-8-12(9-7-11)23-17(20)13(10-19)16-18(23)22-15-5-3-2-4-14(15)21-16/h2-9H,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.651 kcal/mol

Physical Properties
Molecular Weight: 299.337 g/mol	logS: -5.22726	SlogP: 3.336	Reactive groups: 0

Topological Properties
Globularity: 0.0469009	Sterimol/B1: 3.2902	Sterimol/B2: 3.3364	Sterimol/B3: 3.43906
Sterimol/B4: 8.97222	Sterimol/L: 15.3771

Surface and Volume Properties
Accessible surface: 539.387	Positive charged surface: 303.125	Negative charged surface: 236.262	Volume: 288.25
Hydrophobic surface: 380.512	Hydrophilic surface: 158.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.