MMsINC Database Search


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MMsINC code: MMs02809387

Type: Neutral
Formula: C₁₁H₁₀N₄O₂

SMILES:

Oc1c2nc(ccc2ccc1)\C=N\NC(=O)N

InChI:

InChI=1/C11H10N4O2/c12-11(17)15-13-6-8-5-4-7-2-1-3-9(16)10(7)14-8/h1-6,16H,(H3,12,15,17)/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7382 kcal/mol

Physical Properties
Molecular Weight: 230.227 g/mol	logS: -2.09697	SlogP: 0.9426	Reactive groups: 0

Topological Properties
Globularity: 0.0023113	Sterimol/B1: 2.12579	Sterimol/B2: 2.20094	Sterimol/B3: 3.66168
Sterimol/B4: 5.56728	Sterimol/L: 14.5028

Surface and Volume Properties
Accessible surface: 439.517	Positive charged surface: 267.538	Negative charged surface: 166.443	Volume: 206.5
Hydrophobic surface: 212.406	Hydrophilic surface: 227.111

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: no related molecules available.