MMsINC Database Search


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MMsINC code: MMs02394908

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

Oc1c2N(N=O)CCCc2ccc1

InChI:

InChI=1/C9H10N2O2/c12-8-5-1-3-7-4-2-6-11(10-13)9(7)8/h1,3,5,12H,2,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6213 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.63838	SlogP: 1.82617	Reactive groups: 0

Topological Properties
Globularity: 0.0699465	Sterimol/B1: 2.90606	Sterimol/B2: 3.00766	Sterimol/B3: 3.2507
Sterimol/B4: 5.74169	Sterimol/L: 9.70783

Surface and Volume Properties
Accessible surface: 352.727	Positive charged surface: 211.725	Negative charged surface: 141.002	Volume: 163.375
Hydrophobic surface: 302.176	Hydrophilic surface: 50.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.