MMsINC Database Search


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MMsINC code: MMs03485534

Type: Neutral
Formula: C₁₅H₁₆N₄O₃

SMILES:

O=C(NCc1cn(nc1)CC)\C=C/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H16N4O3/c1-2-18-11-13(10-17-18)9-16-15(20)8-5-12-3-6-14(7-4-12)19(21)22/h3-8,10-11H,2,9H2,1H3,(H,16,20)/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7103 kcal/mol

Physical Properties
Molecular Weight: 300.318 g/mol	logS: -3.25222	SlogP: 2.6736	Reactive groups: 0

Topological Properties
Globularity: 0.042566	Sterimol/B1: 2.70131	Sterimol/B2: 4.17017	Sterimol/B3: 4.32109
Sterimol/B4: 5.61789	Sterimol/L: 18.2798

Surface and Volume Properties
Accessible surface: 559.594	Positive charged surface: 334.881	Negative charged surface: 224.713	Volume: 282.125
Hydrophobic surface: 390.964	Hydrophilic surface: 168.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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.