MMsINC Database Search


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MMsINC code: MMs01684264

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)CC#N

InChI:

InChI=1/C12H9N3O/c13-7-6-12(16)15-11-5-1-4-10-9(11)3-2-8-14-10/h1-5,8H,6H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7463 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -2.4348	SlogP: 2.08698	Reactive groups: 0

Topological Properties
Globularity: 0.0175957	Sterimol/B1: 2.55444	Sterimol/B2: 2.55675	Sterimol/B3: 2.81576
Sterimol/B4: 7.13234	Sterimol/L: 13.9519

Surface and Volume Properties
Accessible surface: 413.448	Positive charged surface: 245.409	Negative charged surface: 162.504	Volume: 199.25
Hydrophobic surface: 278.458	Hydrophilic surface: 134.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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.