MMsINC Database Search


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MMsINC code: MMs02626008

Type: Neutral
Formula: C₁₄H₁₆N₄O₃+2

SMILES:

O(C[n+]1ccccc1\C=N\O)C[n+]1ccc(cc1)C(=O)N

InChI:

InChI=1/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/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)=88.7608 kcal/mol

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

Topological Properties
Globularity: 0.0525355	Sterimol/B1: 2.53897	Sterimol/B2: 3.47933	Sterimol/B3: 3.82462
Sterimol/B4: 6.93118	Sterimol/L: 17.4116

Surface and Volume Properties
Accessible surface: 546.856	Positive charged surface: 373.928	Negative charged surface: 172.928	Volume: 270.5
Hydrophobic surface: 283.252	Hydrophilic surface: 263.604

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.