MMsINC Database Search


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MMsINC code: MMs01240966

Type: Neutral
Formula: C₁₃H₁₁N₃O₂

SMILES:

O=C(N\N=C\c1ccccc1)c1cc[n+]([O-])cc1

InChI:

InChI=1/C13H11N3O2/c17-13(12-6-8-16(18)9-7-12)15-14-10-11-4-2-1-3-5-11/h1-10H,(H,15,17)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4791 kcal/mol

Physical Properties
Molecular Weight: 241.25 g/mol	logS: -2.6133	SlogP: 1.0839	Reactive groups: 0

Topological Properties
Globularity: 2.77644e-07	Sterimol/B1: 2.09986	Sterimol/B2: 2.10024	Sterimol/B3: 3.50213
Sterimol/B4: 4.24791	Sterimol/L: 17.0919

Surface and Volume Properties
Accessible surface: 476.311	Positive charged surface: 229.19	Negative charged surface: 247.121	Volume: 226.75
Hydrophobic surface: 359.658	Hydrophilic surface: 116.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.