MMsINC Database Search


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MMsINC code: MMs03051581

Type: Neutral
Formula: C₁₃H₁₄N₄

SMILES:

n1c(c2CCNc2nc1N)-c1ccc(cc1)C

InChI:

InChI=1/C13H14N4/c1-8-2-4-9(5-3-8)11-10-6-7-15-12(10)17-13(14)16-11/h2-5H,6-7H2,1H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0413 kcal/mol

Physical Properties
Molecular Weight: 226.283 g/mol	logS: -3.77105	SlogP: 2.00219	Reactive groups: 0

Topological Properties
Globularity: 0.0391525	Sterimol/B1: 2.71088	Sterimol/B2: 2.74815	Sterimol/B3: 4.51138
Sterimol/B4: 5.58966	Sterimol/L: 12.9041

Surface and Volume Properties
Accessible surface: 452.267	Positive charged surface: 316.019	Negative charged surface: 132.907	Volume: 223.625
Hydrophobic surface: 284.724	Hydrophilic surface: 167.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.