MMsINC Database Search


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MMsINC code: MMs01189039

Type: Neutral
Formula: C₁₁H₁₄N₄

SMILES:

n1ccccc1CNCc1nccn1C

InChI:

InChI=1/C11H14N4/c1-15-7-6-14-11(15)9-12-8-10-4-2-3-5-13-10/h2-7,12H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2764 kcal/mol

Physical Properties
Molecular Weight: 202.261 g/mol	logS: -0.11811	SlogP: 1.9969	Reactive groups: 0

Topological Properties
Globularity: 0.108135	Sterimol/B1: 2.26001	Sterimol/B2: 3.27687	Sterimol/B3: 3.50636
Sterimol/B4: 5.37677	Sterimol/L: 13.3844

Surface and Volume Properties
Accessible surface: 448.583	Positive charged surface: 341.642	Negative charged surface: 106.941	Volume: 208.5
Hydrophobic surface: 376.632	Hydrophilic surface: 71.951

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01189041
COMGENEX-ZINC06704404