MMsINC Database Search


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MMsINC code: MMs00011849

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

O=C(C)c1cc(N=C=O)ccc1

InChI:

InChI=1/C9H7NO2/c1-7(12)8-3-2-4-9(5-8)10-6-11/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1212 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.62746	SlogP: 1.8565	Reactive groups: 1

Topological Properties
Globularity: 0.0126711	Sterimol/B1: 2.37461	Sterimol/B2: 2.3755	Sterimol/B3: 3.85103
Sterimol/B4: 4.19219	Sterimol/L: 12.4233

Surface and Volume Properties
Accessible surface: 342.322	Positive charged surface: 177.328	Negative charged surface: 164.994	Volume: 154.5
Hydrophobic surface: 211.552	Hydrophilic surface: 130.77

Pharmacophoric Properties
Hydrogen bond donors: 0	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.