MMsINC Database Search


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MMsINC code: MMs00834701

Type: Neutral
Formula: C₁₆H₁₁N₃O

SMILES:

o1c2ncnc(-n3cccc3)c2cc1-c1ccccc1

InChI:

InChI=1/C16H11N3O/c1-2-6-12(7-3-1)14-10-13-15(19-8-4-5-9-19)17-11-18-16(13)20-14/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8836 kcal/mol

Physical Properties
Molecular Weight: 261.284 g/mol	logS: -5.3651	SlogP: 3.6805	Reactive groups: 0

Topological Properties
Globularity: 0.0137496	Sterimol/B1: 2.55075	Sterimol/B2: 2.86448	Sterimol/B3: 4.00925
Sterimol/B4: 6.53923	Sterimol/L: 14.5514

Surface and Volume Properties
Accessible surface: 485.255	Positive charged surface: 263.063	Negative charged surface: 216.837	Volume: 249
Hydrophobic surface: 361.333	Hydrophilic surface: 123.922

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.