MMsINC Database Search


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MMsINC code: MMs02292211

Type: Neutral
Formula: C₁₁H₁₇N₅

SMILES:

n1cnc2n(cnc2c1NCCCC)CC

InChI:

InChI=1/C11H17N5/c1-3-5-6-12-10-9-11(14-7-13-10)16(4-2)8-15-9/h7-8H,3-6H2,1-2H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6811 kcal/mol

Physical Properties
Molecular Weight: 219.292 g/mol	logS: -2.84508	SlogP: 2.3246	Reactive groups: 0

Topological Properties
Globularity: 0.0287793	Sterimol/B1: 2.73856	Sterimol/B2: 2.82922	Sterimol/B3: 3.59888
Sterimol/B4: 5.52337	Sterimol/L: 16.5128

Surface and Volume Properties
Accessible surface: 474.115	Positive charged surface: 387.487	Negative charged surface: 86.6277	Volume: 226.25
Hydrophobic surface: 326.173	Hydrophilic surface: 147.942

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: no related molecules available.