MMsINC Database Search


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MMsINC code: MMs02259277

Type: Neutral
Formula: C₁₆H₁₁N₃O

SMILES:

O=C1NN=C(c2c1[nH]c1c2cccc1)c1ccccc1

InChI:

InChI=1/C16H11N3O/c20-16-15-13(11-8-4-5-9-12(11)17-15)14(18-19-16)10-6-2-1-3-7-10/h1-9,17H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.142 kcal/mol

Physical Properties
Molecular Weight: 261.284 g/mol	logS: -4.40217	SlogP: 2.6637	Reactive groups: 0

Topological Properties
Globularity: 0.0510534	Sterimol/B1: 2.89067	Sterimol/B2: 2.94099	Sterimol/B3: 4.2065
Sterimol/B4: 6.97614	Sterimol/L: 12.3724

Surface and Volume Properties
Accessible surface: 453.667	Positive charged surface: 234.368	Negative charged surface: 214.959	Volume: 244.875
Hydrophobic surface: 318.433	Hydrophilic surface: 135.234

Pharmacophoric Properties
Hydrogen bond donors: 2	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.