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MMsINC code: MMs00119802

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

O=C(Nc1ncccc1)\C=C(/O)\Nc1ncccc1

InChI:

InChI=1/C13H12N4O2/c18-12(16-10-5-1-3-7-14-10)9-13(19)17-11-6-2-4-8-15-11/h1-9,18H,(H,14,16)(H,15,17,19)/b12-9-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5838 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -1.51987	SlogP: 1.9266	Reactive groups: 0

Topological Properties
Globularity: 0.000940274	Sterimol/B1: 2.097	Sterimol/B2: 2.39272	Sterimol/B3: 3.29845
Sterimol/B4: 4.58188	Sterimol/L: 16.7943

Surface and Volume Properties
Accessible surface: 487.897	Positive charged surface: 327.973	Negative charged surface: 159.924	Volume: 236.375
Hydrophobic surface: 379.514	Hydrophilic surface: 108.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00119803
ASINEX-ZINC00332527