MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02819792

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

n1c(C)c(CCCc2ccccc2)c(nc1N)N

InChI:

InChI=1/C14H18N4/c1-10-12(13(15)18-14(16)17-10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.61835 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -3.64896	SlogP: 2.12466	Reactive groups: 0

Topological Properties
Globularity: 0.113392	Sterimol/B1: 2.1956	Sterimol/B2: 3.07641	Sterimol/B3: 4.08296
Sterimol/B4: 7.07298	Sterimol/L: 14.8459

Surface and Volume Properties
Accessible surface: 492.705	Positive charged surface: 325.563	Negative charged surface: 167.142	Volume: 250.5
Hydrophobic surface: 325.829	Hydrophilic surface: 166.876

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.