MMsINC Database Search


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MMsINC code: MMs00098510

Type: Neutral
Formula: C₁₅H₁₂N₄O₃

SMILES:

O=C1NC(=O)c2c1cc(NC(=O)c1cc(N)cc(N)c1)cc2

InChI:

InChI=1/C15H12N4O3/c16-8-3-7(4-9(17)5-8)13(20)18-10-1-2-11-12(6-10)15(22)19-14(11)21/h1-6H,16-17H2,(H,18,20)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1332 kcal/mol

Physical Properties
Molecular Weight: 296.286 g/mol	logS: -3.45247	SlogP: 0.9869	Reactive groups: 0

Topological Properties
Globularity: 0.0164803	Sterimol/B1: 2.15992	Sterimol/B2: 2.98755	Sterimol/B3: 3.52238
Sterimol/B4: 5.81137	Sterimol/L: 16.032

Surface and Volume Properties
Accessible surface: 511.796	Positive charged surface: 305.647	Negative charged surface: 206.15	Volume: 260.125
Hydrophobic surface: 213.798	Hydrophilic surface: 297.998

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.