MMsINC Database Search


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MMsINC code: MMs02795978

Type: Ionized
Formula: C₁₇H₁₅N₄O₂-

SMILES:

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

InChI:

InChI=1/C17H16N4O2/c1-21(2)12-8-6-11(7-9-12)20-16-15-13(17(22)23)4-3-5-14(15)18-10-19-16/h3-10H,1-2H3,(H,22,23)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7062 kcal/mol

Physical Properties
Molecular Weight: 307.333 g/mol	logS: -4.22326	SlogP: 1.8029	Reactive groups: 0

Topological Properties
Globularity: 0.0121014	Sterimol/B1: 2.49985	Sterimol/B2: 3.00598	Sterimol/B3: 4.14676
Sterimol/B4: 6.43806	Sterimol/L: 16.8565

Surface and Volume Properties
Accessible surface: 539.616	Positive charged surface: 355.779	Negative charged surface: 177.775	Volume: 291
Hydrophobic surface: 404.892	Hydrophilic surface: 134.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02795977
PUBCHEM-ZINC01293062