MMsINC Database Search


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MMsINC code: MMs00439940

Type: Ionized
Formula: C₁₄H₁₉N₄O₃+

SMILES:

OCC([NH2+]CCNc1c2ncccc2c([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H18N4O3/c1-10(9-19)15-7-8-16-12-4-5-13(18(20)21)11-3-2-6-17-14(11)12/h2-6,10,15-16,19H,7-9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4997 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -2.42733	SlogP: 0.4991	Reactive groups: 0

Topological Properties
Globularity: 0.0231073	Sterimol/B1: 2.47415	Sterimol/B2: 3.58136	Sterimol/B3: 3.83462
Sterimol/B4: 6.24976	Sterimol/L: 16.2712

Surface and Volume Properties
Accessible surface: 550.149	Positive charged surface: 364.347	Negative charged surface: 179.56	Volume: 277.25
Hydrophobic surface: 358.724	Hydrophilic surface: 191.425

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

MMs00439939
ASINEX-ZINC05043950