MMsINC Database Search


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MMsINC code: MMs01730289

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

Oc1c2ncccc2c(N)cc1

InChI:

InChI=1/C9H8N2O/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3789 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -1.33235	SlogP: 1.5226	Reactive groups: 0

Topological Properties
Globularity: 0.00728468	Sterimol/B1: 2.11825	Sterimol/B2: 2.2268	Sterimol/B3: 4.07709
Sterimol/B4: 5.19725	Sterimol/L: 9.65817

Surface and Volume Properties
Accessible surface: 334.761	Positive charged surface: 216.344	Negative charged surface: 112.881	Volume: 152
Hydrophobic surface: 213.962	Hydrophilic surface: 120.799

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.