MMsINC Database Search


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MMsINC code: MMs02613468

Type: Neutral
Formula: C₂₀H₁₅N₅

SMILES:

n1c(cc(nc1-c1ccncc1)Nc1ccncc1)-c1ccccc1

InChI:

InChI=1/C20H15N5/c1-2-4-15(5-3-1)18-14-19(23-17-8-12-22-13-9-17)25-20(24-18)16-6-10-21-11-7-16/h1-14H,(H,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0763 kcal/mol

Physical Properties
Molecular Weight: 325.375 g/mol	logS: -4.78388	SlogP: 4.3442	Reactive groups: 0

Topological Properties
Globularity: 0.015803	Sterimol/B1: 2.71464	Sterimol/B2: 2.87317	Sterimol/B3: 4.29381
Sterimol/B4: 8.07814	Sterimol/L: 15.8212

Surface and Volume Properties
Accessible surface: 569.044	Positive charged surface: 360.179	Negative charged surface: 198.051	Volume: 316.125
Hydrophobic surface: 488.245	Hydrophilic surface: 80.799

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.