MMsINC Database Search


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MMsINC code: MMs00437133

Type: Neutral
Formula: C₁₄H₁₄N₃O₂+

SMILES:

O=C(N)c1ccc([n+](c1)Cc1ccccc1)\C=N\O

InChI:

InChI=1/C14H13N3O2/c15-14(18)12-6-7-13(8-16-19)17(10-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5837 kcal/mol

Physical Properties
Molecular Weight: 256.285 g/mol	logS: -1.99063	SlogP: 1.1958	Reactive groups: 0

Topological Properties
Globularity: 0.120051	Sterimol/B1: 2.17284	Sterimol/B2: 3.31855	Sterimol/B3: 4.95866
Sterimol/B4: 8.3344	Sterimol/L: 12.8294

Surface and Volume Properties
Accessible surface: 474.449	Positive charged surface: 281.505	Negative charged surface: 192.944	Volume: 245.125
Hydrophobic surface: 263.986	Hydrophilic surface: 210.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.