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MMsINC code: MMs00830173

Type: Ionized
Formula: C₁₂H₁₂N₃O₃-

SMILES:

O=C([O-])C(NC(=O)N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.58798 kcal/mol

Physical Properties
Molecular Weight: 246.246 g/mol	logS: -2.08588	SlogP: -0.50283	Reactive groups: 0

Topological Properties
Globularity: 0.112795	Sterimol/B1: 2.49178	Sterimol/B2: 3.86604	Sterimol/B3: 4.04761
Sterimol/B4: 5.68855	Sterimol/L: 12.7471

Surface and Volume Properties
Accessible surface: 442.626	Positive charged surface: 255.208	Negative charged surface: 183.611	Volume: 225
Hydrophobic surface: 212.863	Hydrophilic surface: 229.763

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs00830172
CHEMDIV-ZINC00057247