MMsINC Database Search


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MMsINC code: MMs02225913

Type: Neutral
Formula: C₁₃H₁₀N₄O₂

SMILES:

O=C1NC(=O)N(c2ncc(nc12)-c1ccccc1)C

InChI:

InChI=1/C13H10N4O2/c1-17-11-10(12(18)16-13(17)19)15-9(7-14-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9982 kcal/mol

Physical Properties
Molecular Weight: 254.249 g/mol	logS: -2.17499	SlogP: 1.4432	Reactive groups: 0

Topological Properties
Globularity: 0.00456224	Sterimol/B1: 2.09861	Sterimol/B2: 2.21676	Sterimol/B3: 2.51287
Sterimol/B4: 6.67423	Sterimol/L: 14.557

Surface and Volume Properties
Accessible surface: 447.406	Positive charged surface: 279.097	Negative charged surface: 162.717	Volume: 227.25
Hydrophobic surface: 288.244	Hydrophilic surface: 159.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.