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MMsINC code: MMs02212951

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O=C(NO)C(N)Cc1ccccc1

InChI:

InChI=1/C9H12N2O2/c10-8(9(12)11-13)6-7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9915 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.19322	SlogP: 0.06177	Reactive groups: 0

Topological Properties
Globularity: 0.0672749	Sterimol/B1: 2.84777	Sterimol/B2: 3.25901	Sterimol/B3: 3.52982
Sterimol/B4: 4.1567	Sterimol/L: 12.7846

Surface and Volume Properties
Accessible surface: 387.472	Positive charged surface: 229.897	Negative charged surface: 157.575	Volume: 176.25
Hydrophobic surface: 220.458	Hydrophilic surface: 167.014

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02212952
NCID-ZINC00009566