MMsINC Database Search


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MMsINC code: MMs03037640

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O=C(NNC(=O)CC#N)c1ccc(cc1)C

InChI:

InChI=1/C11H11N3O2/c1-8-2-4-9(5-3-8)11(16)14-13-10(15)6-7-12/h2-5H,6H2,1H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2334 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.54871	SlogP: 0.669704	Reactive groups: 0

Topological Properties
Globularity: 0.00804322	Sterimol/B1: 2.37736	Sterimol/B2: 2.51224	Sterimol/B3: 3.1329
Sterimol/B4: 4.79759	Sterimol/L: 15.8799

Surface and Volume Properties
Accessible surface: 447.788	Positive charged surface: 246.184	Negative charged surface: 201.604	Volume: 206.625
Hydrophobic surface: 264.019	Hydrophilic surface: 183.769

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