MMsINC Database Search


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MMsINC code: MMs00298462

Type: Neutral
Formula: C₁₂H₁₄N₄O₃

SMILES:

OC(CNc1c2ncccc2c([N+](=O)[O-])cc1)CN

InChI:

InChI=1/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.044 kcal/mol

Physical Properties
Molecular Weight: 262.269 g/mol	logS: -2.04893	SlogP: 0.8745	Reactive groups: 0

Topological Properties
Globularity: 0.0253882	Sterimol/B1: 2.64323	Sterimol/B2: 3.09767	Sterimol/B3: 3.20539
Sterimol/B4: 7.03181	Sterimol/L: 14.8894

Surface and Volume Properties
Accessible surface: 476.308	Positive charged surface: 298.069	Negative charged surface: 173.114	Volume: 235.25
Hydrophobic surface: 267.611	Hydrophilic surface: 208.697

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00298463
ASINEX-ZINC04046654