MMsINC Database Search


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MMsINC code: MMs00113967

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O(CCn1c2c(nc1)cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13N3O3/c19-18(20)12-5-7-13(8-6-12)21-10-9-17-11-16-14-3-1-2-4-15(14)17/h1-8,11H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0703 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -4.33354	SlogP: 3.2899	Reactive groups: 0

Topological Properties
Globularity: 0.079411	Sterimol/B1: 2.34183	Sterimol/B2: 3.22776	Sterimol/B3: 3.75063
Sterimol/B4: 5.92891	Sterimol/L: 16.3236

Surface and Volume Properties
Accessible surface: 514.015	Positive charged surface: 271.074	Negative charged surface: 242.941	Volume: 260
Hydrophobic surface: 397.032	Hydrophilic surface: 116.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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.