MMsINC Database Search


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MMsINC code: MMs02241249

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O=C(N)C(NC=O)c1ccccc1

InChI:

InChI=1/C9H10N2O2/c10-9(13)8(11-6-12)7-4-2-1-3-5-7/h1-6,8H,(H2,10,13)(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3182 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.70585	SlogP: 0.0545	Reactive groups: 0

Topological Properties
Globularity: 0.209842	Sterimol/B1: 3.1817	Sterimol/B2: 3.28655	Sterimol/B3: 3.35723
Sterimol/B4: 4.68214	Sterimol/L: 10.9504

Surface and Volume Properties
Accessible surface: 369.337	Positive charged surface: 217.979	Negative charged surface: 151.358	Volume: 170.125
Hydrophobic surface: 205.561	Hydrophilic surface: 163.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.