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MMsINC code: MMs01189393

Type: Ionized
Formula: C₁₂H₁₁N₄O₂-

SMILES:

O=C([O-])C1NC(c2nc[nH]c2C1)c1cccnc1

InChI:

InChI=1/C12H12N4O2/c17-12(18)9-4-8-11(15-6-14-8)10(16-9)7-2-1-3-13-5-7/h1-3,5-6,9-10,16H,4H2,(H,14,15)(H,17,18)/p-1/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9527 kcal/mol

Physical Properties
Molecular Weight: 243.246 g/mol	logS: -0.98536	SlogP: -0.74623	Reactive groups: 0

Topological Properties
Globularity: 0.139089	Sterimol/B1: 3.01639	Sterimol/B2: 3.94687	Sterimol/B3: 5.33289
Sterimol/B4: 5.4026	Sterimol/L: 11.4155

Surface and Volume Properties
Accessible surface: 429.771	Positive charged surface: 288.662	Negative charged surface: 141.109	Volume: 219.625
Hydrophobic surface: 266.059	Hydrophilic surface: 163.712

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs01189392
COMGENEX-ZINC06706395