MMsINC Database Search


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MMsINC code: MMs01239867

Type: Neutral
Formula: C₁₄H₁₆N₄O₂+2

SMILES:

O=C(NNC(=O)c1cc[n+](cc1)C)c1cc[n+](cc1)C

InChI:

InChI=1/C14H14N4O2/c1-17-7-3-11(4-8-17)13(19)15-16-14(20)12-5-9-18(2)10-6-12/h3-10H,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8646 kcal/mol

Physical Properties
Molecular Weight: 272.308 g/mol	logS: -0.80636	SlogP: 0.1288	Reactive groups: 0

Topological Properties
Globularity: 0.00366233	Sterimol/B1: 2.10177	Sterimol/B2: 2.51314	Sterimol/B3: 3.62529
Sterimol/B4: 4.46291	Sterimol/L: 18.3557

Surface and Volume Properties
Accessible surface: 530.544	Positive charged surface: 406.714	Negative charged surface: 123.83	Volume: 263.5
Hydrophobic surface: 312.025	Hydrophilic surface: 218.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.