MMsINC Database Search


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MMsINC code: MMs03203308

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

n1c2c(n(CC)c1N)c(cc1ncccc12)C

InChI:

InChI=1/C13H14N4/c1-3-17-12-8(2)7-10-9(5-4-6-15-10)11(12)16-13(17)14/h4-7H,3H2,1-2H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2063 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -3.09743	SlogP: 2.76142	Reactive groups: 0

Topological Properties
Globularity: 0.0444219	Sterimol/B1: 2.03884	Sterimol/B2: 3.83753	Sterimol/B3: 4.56144
Sterimol/B4: 5.45256	Sterimol/L: 13.0282

Surface and Volume Properties
Accessible surface: 428.765	Positive charged surface: 290.886	Negative charged surface: 132.958	Volume: 223.875
Hydrophobic surface: 297.514	Hydrophilic surface: 131.251

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.