MMsINC Database Search


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MMsINC code: MMs00572252

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

O=C(Nc1ncccc1)c1ccccc1NC(=O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7475 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -3.11984	SlogP: 2.9812	Reactive groups: 0

Topological Properties
Globularity: 0.0131113	Sterimol/B1: 2.45156	Sterimol/B2: 2.68534	Sterimol/B3: 2.69587
Sterimol/B4: 9.74217	Sterimol/L: 16.0816

Surface and Volume Properties
Accessible surface: 561.514	Positive charged surface: 358.866	Negative charged surface: 202.648	Volume: 298.625
Hydrophobic surface: 471.928	Hydrophilic surface: 89.586

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.