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MMsINC code: MMs02107256

Type: Ionized
Formula: C₁₅H₂₄N₄O₂+2

SMILES:

O1c2cccnc2NC(=O)C1CC[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C15H22N4O2/c1-2-18-8-10-19(11-9-18)7-5-13-15(20)17-14-12(21-13)4-3-6-16-14/h3-4,6,13H,2,5,7-11H2,1H3,(H,16,17,20)/p+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.708 kcal/mol

Physical Properties
Molecular Weight: 292.383 g/mol	logS: -1.26413	SlogP: -2.0255	Reactive groups: 0

Topological Properties
Globularity: 0.0878766	Sterimol/B1: 2.75271	Sterimol/B2: 2.87503	Sterimol/B3: 4.42511
Sterimol/B4: 6.46797	Sterimol/L: 16.5853

Surface and Volume Properties
Accessible surface: 553.469	Positive charged surface: 439.77	Negative charged surface: 113.699	Volume: 295
Hydrophobic surface: 379.304	Hydrophilic surface: 174.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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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Parent related molecule:

MMs02107255
KEYORGANICS-ZINC01402179