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MMsINC code: MMs03112683

Type: Neutral
Formula: C₁₃H₂₀N₆O₃

SMILES:

O1CCCC1CNc1nc(N2CCCC2)c([N+](=O)[O-])c(n1)N

InChI:

InChI=1/C13H20N6O3/c14-11-10(19(20)21)12(18-5-1-2-6-18)17-13(16-11)15-8-9-4-3-7-22-9/h9H,1-8H2,(H3,14,15,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6853 kcal/mol

Physical Properties
Molecular Weight: 308.342 g/mol	logS: -2.99438	SlogP: 1.1581	Reactive groups: 0

Topological Properties
Globularity: 0.0424455	Sterimol/B1: 2.70535	Sterimol/B2: 3.44221	Sterimol/B3: 4.00257
Sterimol/B4: 7.15989	Sterimol/L: 16.0479

Surface and Volume Properties
Accessible surface: 549.73	Positive charged surface: 415.668	Negative charged surface: 134.062	Volume: 278.25
Hydrophobic surface: 346.35	Hydrophilic surface: 203.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.