MMsINC Database Search


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MMsINC code: MMs03255940

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

n1ccccc1NN=C1CCCCC1

InChI:

InChI=1/C11H15N3/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11/h4-5,8-9H,1-3,6-7H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9822 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -1.42237	SlogP: 2.8136	Reactive groups: 0

Topological Properties
Globularity: 0.043651	Sterimol/B1: 2.82541	Sterimol/B2: 2.94623	Sterimol/B3: 3.2306
Sterimol/B4: 4.83877	Sterimol/L: 13.6097

Surface and Volume Properties
Accessible surface: 421.208	Positive charged surface: 301.303	Negative charged surface: 119.905	Volume: 199.25
Hydrophobic surface: 376.655	Hydrophilic surface: 44.553

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.