MMsINC Database Search


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MMsINC code: MMs00132416

Type: Neutral
Formula: C₁₅H₁₃N₅O

SMILES:

O=C(Nc1cc(ccc1)C)c1cc(-n2nnnc2)ccc1

InChI:

InChI=1/C15H13N5O/c1-11-4-2-6-13(8-11)17-15(21)12-5-3-7-14(9-12)20-10-16-18-19-20/h2-10H,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5572 kcal/mol

Physical Properties
Molecular Weight: 279.303 g/mol	logS: -3.49724	SlogP: 2.22302	Reactive groups: 0

Topological Properties
Globularity: 0.0187976	Sterimol/B1: 2.26249	Sterimol/B2: 3.51709	Sterimol/B3: 3.85496
Sterimol/B4: 5.28647	Sterimol/L: 16.8311

Surface and Volume Properties
Accessible surface: 505.839	Positive charged surface: 247.382	Negative charged surface: 224.169	Volume: 260.75
Hydrophobic surface: 419.89	Hydrophilic surface: 85.949

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.