MMsINC Database Search


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MMsINC code: MMs03541162

Type: Neutral
Formula: C₁₄H₁₆N₄O₃+2

SMILES:

O(C[n+]1ccccc1\C=N\O)C[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C14H14N4O3/c15-14(19)12-4-3-6-17(9-12)10-21-11-18-7-2-1-5-13(18)8-16-20/h1-9H,10-11H2,(H-,15,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1719 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -0.18219	SlogP: 0.3332	Reactive groups: 0

Topological Properties
Globularity: 0.0837171	Sterimol/B1: 2.54746	Sterimol/B2: 4.26243	Sterimol/B3: 4.62018
Sterimol/B4: 6.91091	Sterimol/L: 16.4945

Surface and Volume Properties
Accessible surface: 546.618	Positive charged surface: 372.806	Negative charged surface: 173.812	Volume: 271.625
Hydrophobic surface: 285.763	Hydrophilic surface: 260.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.