MMsINC Database Search


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MMsINC code: MMs01289227

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

O=C1NC=C(C=C1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C12H9N3O/c16-11-6-5-8(7-13-11)12-14-9-3-1-2-4-10(9)15-12/h1-7H,(H,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7736 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -2.71935	SlogP: 1.5898	Reactive groups: 0

Topological Properties
Globularity: 3.68681e-07	Sterimol/B1: 2.09738	Sterimol/B2: 2.10168	Sterimol/B3: 3.29347
Sterimol/B4: 4.61869	Sterimol/L: 14.1101

Surface and Volume Properties
Accessible surface: 413.024	Positive charged surface: 216.606	Negative charged surface: 196.418	Volume: 198.75
Hydrophobic surface: 298.317	Hydrophilic surface: 114.707

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.