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MMsINC code: MMs02553664

Type: Ionized
Formula: C₁₃H₁₄N₃O₂-

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)C(C)C

InChI:

InChI=1/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9591 kcal/mol

Physical Properties
Molecular Weight: 244.274 g/mol	logS: -3.22918	SlogP: 0.8162	Reactive groups: 0

Topological Properties
Globularity: 0.110648	Sterimol/B1: 2.48257	Sterimol/B2: 3.26586	Sterimol/B3: 5.26448
Sterimol/B4: 6.13125	Sterimol/L: 13.1126

Surface and Volume Properties
Accessible surface: 457.044	Positive charged surface: 272.937	Negative charged surface: 178.995	Volume: 235.5
Hydrophobic surface: 281.128	Hydrophilic surface: 175.916

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02553663
OTAVA-ZINC00064822