MMsINC Database Search


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MMsINC code: MMs00756141

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=C(Nc1cccc(NC(C)C)c1N=O)C

InChI:

InChI=1/C11H15N3O2/c1-7(2)12-9-5-4-6-10(11(9)14-16)13-8(3)15/h4-7,12H,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0654 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.50215	SlogP: 2.8632	Reactive groups: 0

Topological Properties
Globularity: 0.0463058	Sterimol/B1: 2.15856	Sterimol/B2: 4.16518	Sterimol/B3: 4.40456
Sterimol/B4: 4.8113	Sterimol/L: 14.2396

Surface and Volume Properties
Accessible surface: 440.827	Positive charged surface: 264.813	Negative charged surface: 176.014	Volume: 216.5
Hydrophobic surface: 339.149	Hydrophilic surface: 101.678

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.