MMsINC Database Search


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MMsINC code: MMs03205244

Type: Neutral
Formula: C₁₀H₄N₂O₃

SMILES:

O=C1C(C#N)C(=O)c2c(cncc2)C1=O

InChI:

InChI=1/C10H4N2O3/c11-3-6-8(13)5-1-2-12-4-7(5)10(15)9(6)14/h1-2,4,6H/t6-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3688 kcal/mol

Physical Properties
Molecular Weight: 200.153 g/mol	logS: -1.3506	SlogP: 0.169484	Reactive groups: 0

Topological Properties
Globularity: 0.0369692	Sterimol/B1: 2.54321	Sterimol/B2: 2.62651	Sterimol/B3: 3.01896
Sterimol/B4: 6.07322	Sterimol/L: 11.4458

Surface and Volume Properties
Accessible surface: 350.268	Positive charged surface: 183.517	Negative charged surface: 166.752	Volume: 166
Hydrophobic surface: 149.739	Hydrophilic surface: 200.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs03205246
PUBCHEM-ZINC05117683