MMsINC Database Search


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MMsINC code: MMs03005774

Type: Neutral
Formula: C₁₁H₁₆N₄

SMILES:

n1ccccc1NNC1=NCCCCC1

InChI:

InChI=1/C11H16N4/c1-2-6-10(12-8-4-1)14-15-11-7-3-5-9-13-11/h3,5,7,9H,1-2,4,6,8H2,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.604 kcal/mol

Physical Properties
Molecular Weight: 204.277 g/mol	logS: -1.06822	SlogP: 1.9706	Reactive groups: 0

Topological Properties
Globularity: 0.0459571	Sterimol/B1: 2.70303	Sterimol/B2: 3.08634	Sterimol/B3: 3.30508
Sterimol/B4: 4.82599	Sterimol/L: 13.866

Surface and Volume Properties
Accessible surface: 436.242	Positive charged surface: 323.937	Negative charged surface: 112.304	Volume: 212.125
Hydrophobic surface: 377.772	Hydrophilic surface: 58.47

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.