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MMsINC code: MMs00059882

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

O=C(Nc1ccncc1)c1ccc(cc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C18H14N4O2/c23-17(21-15-5-9-19-10-6-15)13-1-2-14(4-3-13)18(24)22-16-7-11-20-12-8-16/h1-12H,(H,19,21,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1627 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -2.80858	SlogP: 2.9812	Reactive groups: 0

Topological Properties
Globularity: 0.0136997	Sterimol/B1: 2.42133	Sterimol/B2: 2.63308	Sterimol/B3: 2.87208
Sterimol/B4: 5.72625	Sterimol/L: 19.0498

Surface and Volume Properties
Accessible surface: 558.601	Positive charged surface: 365.559	Negative charged surface: 193.042	Volume: 297.5
Hydrophobic surface: 453.343	Hydrophilic surface: 105.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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.