MMsINC Database Search


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MMsINC code: MMs02309274

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1c(C)c(-c2ccccc2)c(nc1N)C

InChI:

InChI=1/C12H13N3/c1-8-11(9(2)15-12(13)14-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3562 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -3.66352	SlogP: 2.34264	Reactive groups: 0

Topological Properties
Globularity: 0.110503	Sterimol/B1: 2.12939	Sterimol/B2: 2.79954	Sterimol/B3: 3.68448
Sterimol/B4: 7.09622	Sterimol/L: 12.8266

Surface and Volume Properties
Accessible surface: 415.329	Positive charged surface: 270.283	Negative charged surface: 143.361	Volume: 206.25
Hydrophobic surface: 309.826	Hydrophilic surface: 105.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.