MMsINC Database Search


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MMsINC code: MMs02277093

Type: Neutral
Formula: C₈H₈N₂O₂

SMILES:

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

InChI:

InChI=1/C8H8N2O2/c9-8(12)6-2-1-3-7(4-6)10-5-11/h1-5H,(H2,9,12)(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.643 kcal/mol

Physical Properties
Molecular Weight: 164.164 g/mol	logS: -1.73537	SlogP: 0.3538	Reactive groups: 0

Topological Properties
Globularity: 0.0154378	Sterimol/B1: 2.38021	Sterimol/B2: 2.53441	Sterimol/B3: 2.5456
Sterimol/B4: 6.2078	Sterimol/L: 10.9559

Surface and Volume Properties
Accessible surface: 340.344	Positive charged surface: 210.089	Negative charged surface: 130.255	Volume: 150.5
Hydrophobic surface: 154.278	Hydrophilic surface: 186.066

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