MMsINC Database Search


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MMsINC code: MMs03189369

Type: Neutral
Formula: C₉H₁₄N₅+

SMILES:

[n+]1(c2nc[nH]c2c(nc1)N)CCCC

InChI:

InChI=1/C9H13N5/c1-2-3-4-14-6-13-8(10)7-9(14)12-5-11-7/h5-6H,2-4H2,1H3,(H2,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.35594 kcal/mol

Physical Properties
Molecular Weight: 192.246 g/mol	logS: -2.4179	SlogP: 0.8941	Reactive groups: 0

Topological Properties
Globularity: 0.0748277	Sterimol/B1: 2.1726	Sterimol/B2: 4.13322	Sterimol/B3: 4.36551
Sterimol/B4: 4.78713	Sterimol/L: 12.9546

Surface and Volume Properties
Accessible surface: 404.882	Positive charged surface: 329.545	Negative charged surface: 75.3377	Volume: 190.5
Hydrophobic surface: 230.647	Hydrophilic surface: 174.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.