MMsINC Database Search


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MMsINC code: MMs00362139

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O=[N+]([O-])\C=C\c1n(ccc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H15N3O2/c1-15(2)12-5-7-14(8-6-12)16-10-3-4-13(16)9-11-17(18)19/h3-11H,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8994 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.63314	SlogP: 2.7907	Reactive groups: 1

Topological Properties
Globularity: 0.0706091	Sterimol/B1: 2.45093	Sterimol/B2: 4.19231	Sterimol/B3: 4.4397
Sterimol/B4: 5.98426	Sterimol/L: 13.7028

Surface and Volume Properties
Accessible surface: 495.302	Positive charged surface: 288.42	Negative charged surface: 206.883	Volume: 250.625
Hydrophobic surface: 391.875	Hydrophilic surface: 103.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.