MMsINC Database Search


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MMsINC code: MMs01073302

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O=C1NC(=O)NC(NCc2ccccc2)=C1

InChI:

InChI=1/C11H11N3O2/c15-10-6-9(13-11(16)14-10)12-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.4053 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.30265	SlogP: 0.7234	Reactive groups: 0

Topological Properties
Globularity: 0.0885393	Sterimol/B1: 3.6029	Sterimol/B2: 3.6169	Sterimol/B3: 3.62213
Sterimol/B4: 4.30022	Sterimol/L: 13.8352

Surface and Volume Properties
Accessible surface: 424.698	Positive charged surface: 238.632	Negative charged surface: 186.066	Volume: 202.5
Hydrophobic surface: 248.878	Hydrophilic surface: 175.82

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.