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MMsINC code: MMs00484968

Type: Neutral
Formula: C₁₂H₁₈N₆O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(N)CCCNC(N)=N

InChI:

InChI=1/C12H18N6O3/c13-10(2-1-7-16-12(14)15)11(19)17-8-3-5-9(6-4-8)18(20)21/h3-6,10H,1-2,7,13H2,(H,17,19)(H4,14,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5288 kcal/mol

Physical Properties
Molecular Weight: 294.315 g/mol	logS: -2.79264	SlogP: 0.12387	Reactive groups: 0

Topological Properties
Globularity: 0.0248199	Sterimol/B1: 2.92842	Sterimol/B2: 2.96832	Sterimol/B3: 3.81213
Sterimol/B4: 5.04286	Sterimol/L: 19.1049

Surface and Volume Properties
Accessible surface: 551.581	Positive charged surface: 328.664	Negative charged surface: 222.917	Volume: 267
Hydrophobic surface: 234.274	Hydrophilic surface: 317.307

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00484969
BACHEM-ZINC04899512