MMsINC Database Search


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MMsINC code: MMs00324238

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(NCc2ccccc2)cc1

InChI:

InChI=1/C14H13N3O3/c15-14(18)11-6-7-12(13(8-11)17(19)20)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3481 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.99159	SlogP: 2.5722	Reactive groups: 0

Topological Properties
Globularity: 0.0570982	Sterimol/B1: 3.56299	Sterimol/B2: 3.59447	Sterimol/B3: 3.6904
Sterimol/B4: 5.39134	Sterimol/L: 16.0093

Surface and Volume Properties
Accessible surface: 495.97	Positive charged surface: 249.727	Negative charged surface: 246.243	Volume: 248
Hydrophobic surface: 308.194	Hydrophilic surface: 187.776

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