MMsINC Database Search


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MMsINC code: MMs00971423

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

o1nc(C(=O)NC(C)c2ccccc2)c([N+](=O)[O-])c1C(C)C

InChI:

InChI=1/C15H17N3O4/c1-9(2)14-13(18(20)21)12(17-22-14)15(19)16-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1814 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -3.93255	SlogP: 3.2927	Reactive groups: 0

Topological Properties
Globularity: 0.0694003	Sterimol/B1: 2.73053	Sterimol/B2: 3.01965	Sterimol/B3: 4.80073
Sterimol/B4: 6.21464	Sterimol/L: 15.9978

Surface and Volume Properties
Accessible surface: 549.389	Positive charged surface: 282.001	Negative charged surface: 267.389	Volume: 283
Hydrophobic surface: 354.575	Hydrophilic surface: 194.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.