MMsINC Database Search


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MMsINC code: MMs00828194

Type: Neutral
Formula: C₁₂H₁₆N₆O₃

SMILES:

O=C(Nc1ccccc1)N1CCN(CC1)/C(=N/[N+](=O)[O-])/N

InChI:

InChI=1/C12H16N6O3/c13-11(15-18(20)21)16-6-8-17(9-7-16)12(19)14-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,15)(H,14,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0439 kcal/mol

Physical Properties
Molecular Weight: 292.299 g/mol	logS: -2.45223	SlogP: 0.3425	Reactive groups: 1

Topological Properties
Globularity: 0.0809157	Sterimol/B1: 3.66998	Sterimol/B2: 3.77035	Sterimol/B3: 3.97171
Sterimol/B4: 4.40553	Sterimol/L: 15.8503

Surface and Volume Properties
Accessible surface: 499.868	Positive charged surface: 306.85	Negative charged surface: 193.019	Volume: 257.125
Hydrophobic surface: 308.778	Hydrophilic surface: 191.09

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

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.