MMsINC Database Search


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MMsINC code: MMs03204382

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

n1c2c(n(C)c1N)cc1c(c2)cccc1

InChI:

InChI=1/C12H11N3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)14-12(15)13/h2-7H,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3788 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -3.89909	SlogP: 2.6679	Reactive groups: 0

Topological Properties
Globularity: 0.0066991	Sterimol/B1: 2.10237	Sterimol/B2: 2.39977	Sterimol/B3: 2.5129
Sterimol/B4: 5.87526	Sterimol/L: 12.6943

Surface and Volume Properties
Accessible surface: 397.349	Positive charged surface: 250.422	Negative charged surface: 135.856	Volume: 196.25
Hydrophobic surface: 297.95	Hydrophilic surface: 99.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.