MMsINC Database Search


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MMsINC code: MMs01242456

Type: Neutral
Formula: C₁₅H₁₃N₇

SMILES:

n1cnc2n(ncc2c1-n1nc(cc1N)C)-c1ccccc1

InChI:

InChI=1/C15H13N7/c1-10-7-13(16)22(20-10)15-12-8-19-21(14(12)17-9-18-15)11-5-3-2-4-6-11/h2-9H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.992 kcal/mol

Physical Properties
Molecular Weight: 291.318 g/mol	logS: -3.86353	SlogP: 1.89182	Reactive groups: 0

Topological Properties
Globularity: 0.0147091	Sterimol/B1: 2.3246	Sterimol/B2: 2.53881	Sterimol/B3: 2.88071
Sterimol/B4: 7.46561	Sterimol/L: 16.2203

Surface and Volume Properties
Accessible surface: 516.455	Positive charged surface: 327.216	Negative charged surface: 183.703	Volume: 271.75
Hydrophobic surface: 397.067	Hydrophilic surface: 119.388

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.