MMsINC Database Search


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MMsINC code: MMs00776495

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

O(\N=C(/N)\c1ccccc1)C(=O)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13N3O4/c1-10-9-12(7-8-13(10)18(20)21)15(19)22-17-14(16)11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.565 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -4.87893	SlogP: 2.38052	Reactive groups: 0

Topological Properties
Globularity: 0.00328208	Sterimol/B1: 2.40583	Sterimol/B2: 2.50533	Sterimol/B3: 2.60171
Sterimol/B4: 5.82869	Sterimol/L: 17.7118

Surface and Volume Properties
Accessible surface: 526.227	Positive charged surface: 255.375	Negative charged surface: 270.852	Volume: 267.5
Hydrophobic surface: 350.691	Hydrophilic surface: 175.536

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