MMsINC Database Search


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MMsINC code: MMs03011930

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1ccncc1-n1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C13H12N4/c1-9-5-11-12(6-10(9)2)17(8-16-11)13-7-14-3-4-15-13/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3599 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -2.26527	SlogP: 2.43234	Reactive groups: 0

Topological Properties
Globularity: 0.0111079	Sterimol/B1: 2.10284	Sterimol/B2: 2.5123	Sterimol/B3: 4.44119
Sterimol/B4: 4.54395	Sterimol/L: 13.3088

Surface and Volume Properties
Accessible surface: 433.89	Positive charged surface: 306.48	Negative charged surface: 127.41	Volume: 219.875
Hydrophobic surface: 376.222	Hydrophilic surface: 57.668

Pharmacophoric Properties
Hydrogen bond donors: 0	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.