MMsINC Database Search


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MMsINC code: MMs02278775

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O(\C(=N/N=C/c1ccccc1)\c1ccncc1)C

InChI:

InChI=1/C14H13N3O/c1-18-14(13-7-9-15-10-8-13)17-16-11-12-5-3-2-4-6-12/h2-11H,1H3/b16-11+,17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2054 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.61038	SlogP: 2.5087	Reactive groups: 0

Topological Properties
Globularity: 0.0212384	Sterimol/B1: 1.969	Sterimol/B2: 2.5052	Sterimol/B3: 2.73397
Sterimol/B4: 8.19934	Sterimol/L: 13.013

Surface and Volume Properties
Accessible surface: 470.323	Positive charged surface: 336.161	Negative charged surface: 134.162	Volume: 240
Hydrophobic surface: 415.994	Hydrophilic surface: 54.329

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.