MMsINC Database Search


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MMsINC code: MMs03722492

Type: Neutral
Formula: C₁₅H₁₃N₅O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)\C=N\c1n[nH]c2nc(cc(c12)C)C

InChI:

InChI=1/C15H13N5O2/c1-9-7-10(2)17-15-13(9)14(18-19-15)16-8-11-3-5-12(6-4-11)20(21)22/h3-8H,1-2H3,(H,17,18,19)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5811 kcal/mol

Physical Properties
Molecular Weight: 295.302 g/mol	logS: -5.46006	SlogP: 3.23354	Reactive groups: 0

Topological Properties
Globularity: 0.00510812	Sterimol/B1: 2.35941	Sterimol/B2: 2.51243	Sterimol/B3: 2.52689
Sterimol/B4: 6.81731	Sterimol/L: 17.7428

Surface and Volume Properties
Accessible surface: 530.09	Positive charged surface: 287.062	Negative charged surface: 237.49	Volume: 271.125
Hydrophobic surface: 354.257	Hydrophilic surface: 175.833

Pharmacophoric Properties
Hydrogen bond donors: 3	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.