MMsINC Database Search


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MMsINC code: MMs03383913

Type: Neutral
Formula: C₁₁H₁₈N₄

SMILES:

N(N=C(N)N)CCc1c(cccc1C)C

InChI:

InChI=1/C11H18N4/c1-8-4-3-5-9(2)10(8)6-7-14-15-11(12)13/h3-5,14H,6-7H2,1-2H3,(H4,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2807 kcal/mol

Physical Properties
Molecular Weight: 206.293 g/mol	logS: -2.38558	SlogP: 0.62391	Reactive groups: 0

Topological Properties
Globularity: 0.0810132	Sterimol/B1: 2.2438	Sterimol/B2: 2.6205	Sterimol/B3: 3.85187
Sterimol/B4: 7.25005	Sterimol/L: 14.4433

Surface and Volume Properties
Accessible surface: 456.454	Positive charged surface: 306.277	Negative charged surface: 150.177	Volume: 216.75
Hydrophobic surface: 293.541	Hydrophilic surface: 162.913

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.