MMsINC Database Search


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MMsINC code: MMs02446851

Type: Neutral
Formula: C₁₃H₁₈N₄O₃

SMILES:

O=NN1C(CN(CC1C)Cc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C13H18N4O3/c1-10-7-15(8-11(2)16(10)14-18)9-12-3-5-13(6-4-12)17(19)20/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5604 kcal/mol

Physical Properties
Molecular Weight: 278.312 g/mol	logS: -3.05011	SlogP: 2.4372	Reactive groups: 0

Topological Properties
Globularity: 0.13793	Sterimol/B1: 2.21484	Sterimol/B2: 2.56512	Sterimol/B3: 5.27332
Sterimol/B4: 6.34292	Sterimol/L: 14.7795

Surface and Volume Properties
Accessible surface: 491.407	Positive charged surface: 266.03	Negative charged surface: 225.376	Volume: 259.625
Hydrophobic surface: 364.589	Hydrophilic surface: 126.818

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

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

MMs02446852
NCID-ZINC05183121