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MMsINC code: MMs02258647

Type: Ionized
Formula: C₁₅H₁₃N₄O₃-

SMILES:

O=C1N=C(NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])C=CN1

InChI:

InChI=1/C15H14N4O3/c20-14(21)12(18-13-5-6-16-15(22)19-13)7-9-8-17-11-4-2-1-3-10(9)11/h1-6,8,12,17H,7H2,(H,20,21)(H2,16,18,19,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1245 kcal/mol

Physical Properties
Molecular Weight: 297.294 g/mol	logS: -2.88338	SlogP: 0.05387	Reactive groups: 0

Topological Properties
Globularity: 0.38115	Sterimol/B1: 2.42872	Sterimol/B2: 3.9486	Sterimol/B3: 6.27275
Sterimol/B4: 6.85619	Sterimol/L: 12.5325

Surface and Volume Properties
Accessible surface: 487.39	Positive charged surface: 271.761	Negative charged surface: 212.273	Volume: 269.375
Hydrophobic surface: 274.541	Hydrophilic surface: 212.849

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02258646
NCID-ZINC01606780