MMsINC Database Search


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MMsINC code: MMs02795972

Type: Ionized
Formula: C₁₇H₁₃N₄O₃-

SMILES:

O=C([O-])c1c2c(ncnc2Nc2ccc(NC(=O)C)cc2)ccc1

InChI:

InChI=1/C17H14N4O3/c1-10(22)20-11-5-7-12(8-6-11)21-16-15-13(17(23)24)3-2-4-14(15)18-9-19-16/h2-9H,1H3,(H,20,22)(H,23,24)(H,18,19,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8573 kcal/mol

Physical Properties
Molecular Weight: 321.316 g/mol	logS: -4.5053	SlogP: 1.6953	Reactive groups: 0

Topological Properties
Globularity: 0.00889508	Sterimol/B1: 2.51811	Sterimol/B2: 2.69648	Sterimol/B3: 5.27314
Sterimol/B4: 5.3607	Sterimol/L: 18.0522

Surface and Volume Properties
Accessible surface: 552.158	Positive charged surface: 307.494	Negative charged surface: 238.686	Volume: 291.75
Hydrophobic surface: 360.79	Hydrophilic surface: 191.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02795971
PUBCHEM-ZINC01293059