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MMsINC code: MMs01014358

Type: Ionized
Formula: C₁₆H₁₄N₃O₂-

SMILES:

O=C([O-])Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C16H15N3O2/c1-2-14-18-13-4-3-9-17-16(13)19(14)12-7-5-11(6-8-12)10-15(20)21/h3-9H,2,10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8311 kcal/mol

Physical Properties
Molecular Weight: 280.307 g/mol	logS: -3.98675	SlogP: 1.27524	Reactive groups: 0

Topological Properties
Globularity: 0.0792501	Sterimol/B1: 2.20609	Sterimol/B2: 2.54446	Sterimol/B3: 4.60126
Sterimol/B4: 8.65302	Sterimol/L: 13.988

Surface and Volume Properties
Accessible surface: 506.869	Positive charged surface: 299.369	Negative charged surface: 207.5	Volume: 267.5
Hydrophobic surface: 369.39	Hydrophilic surface: 137.479

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01014357
CHEMDIV-ZINC06751391