MMsINC Database Search


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MMsINC code: MMs00087829

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

O=C1NC(=O)N(C=C1)c1nc(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C15H12N4O2/c1-10-9-12(19-8-7-13(20)18-15(19)21)17-14(16-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7479 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -4.34409	SlogP: 2.02192	Reactive groups: 0

Topological Properties
Globularity: 0.00480608	Sterimol/B1: 1.969	Sterimol/B2: 2.23392	Sterimol/B3: 2.51598
Sterimol/B4: 8.84636	Sterimol/L: 14.6774

Surface and Volume Properties
Accessible surface: 491.289	Positive charged surface: 265.609	Negative charged surface: 220.37	Volume: 253.875
Hydrophobic surface: 354.434	Hydrophilic surface: 136.855

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.