MMsINC Database Search


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MMsINC code: MMs00125458

Type: Neutral
Formula: C₁₁H₁₁N₃O₂

SMILES:

O=C1N(NC(=O)C)C(=Nc2c1cccc2)C

InChI:

InChI=1/C11H11N3O2/c1-7-12-10-6-4-3-5-9(10)11(16)14(7)13-8(2)15/h3-6H,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6139 kcal/mol

Physical Properties
Molecular Weight: 217.228 g/mol	logS: -2.38467	SlogP: 1.2434	Reactive groups: 0

Topological Properties
Globularity: 0.0378867	Sterimol/B1: 2.44259	Sterimol/B2: 2.57369	Sterimol/B3: 3.36475
Sterimol/B4: 6.55595	Sterimol/L: 13.093

Surface and Volume Properties
Accessible surface: 415.325	Positive charged surface: 236.776	Negative charged surface: 178.549	Volume: 200.75
Hydrophobic surface: 322.412	Hydrophilic surface: 92.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.