MMsINC Database Search


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MMsINC code: MMs01936101

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1cccnc1

InChI:

InChI=1/C15H12N4O2/c20-14(18-11-4-3-7-16-8-11)9-19-10-17-13-6-2-1-5-12(13)15(19)21/h1-8,10H,9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7104 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -2.72003	SlogP: 1.8359	Reactive groups: 0

Topological Properties
Globularity: 0.0969233	Sterimol/B1: 2.80541	Sterimol/B2: 3.21109	Sterimol/B3: 5.09353
Sterimol/B4: 5.1299	Sterimol/L: 15.821

Surface and Volume Properties
Accessible surface: 503.402	Positive charged surface: 329.503	Negative charged surface: 173.9	Volume: 256.875
Hydrophobic surface: 378.47	Hydrophilic surface: 124.932

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.