MMsINC Database Search


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MMsINC code: MMs03237762

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

O=C(N)C(Nc1ccc([N+](=O)[O-])cc1)CC(C)C

InChI:

InChI=1/C12H17N3O3/c1-8(2)7-11(12(13)16)14-9-3-5-10(6-4-9)15(17)18/h3-6,8,11,14H,7H2,1-2H3,(H2,13,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5996 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -3.80955	SlogP: 1.9067	Reactive groups: 0

Topological Properties
Globularity: 0.146455	Sterimol/B1: 1.969	Sterimol/B2: 3.10741	Sterimol/B3: 5.31528
Sterimol/B4: 6.44994	Sterimol/L: 14.106

Surface and Volume Properties
Accessible surface: 473.434	Positive charged surface: 258.958	Negative charged surface: 214.475	Volume: 237.625
Hydrophobic surface: 246.189	Hydrophilic surface: 227.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.