MMsINC Database Search


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MMsINC code: MMs00084335

Type: Neutral
Formula: C₁₃H₁₂N₄O₂

SMILES:

O=C(NCc1cccnc1)\C(=N\O)\c1ncccc1

InChI:

InChI=1/C13H12N4O2/c18-13(16-9-10-4-3-6-14-8-10)12(17-19)11-5-1-2-7-15-11/h1-8,19H,9H2,(H,16,18)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3084 kcal/mol

Physical Properties
Molecular Weight: 256.265 g/mol	logS: -1.08212	SlogP: 1.2377	Reactive groups: 0

Topological Properties
Globularity: 0.0720873	Sterimol/B1: 3.29415	Sterimol/B2: 3.52144	Sterimol/B3: 3.71714
Sterimol/B4: 7.37567	Sterimol/L: 12.9213

Surface and Volume Properties
Accessible surface: 479.639	Positive charged surface: 323.074	Negative charged surface: 156.565	Volume: 238
Hydrophobic surface: 338.45	Hydrophilic surface: 141.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.