MMsINC Database Search


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MMsINC code: MMs00007037

Type: Neutral
Formula: C₆H₈N₂O

SMILES:

Oc1ccc(N)cc1N

InChI:

InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5931 kcal/mol

Physical Properties
Molecular Weight: 124.143 g/mol	logS: -0.46469	SlogP: 0.5566	Reactive groups: 0

Topological Properties
Globularity: 0.00876787	Sterimol/B1: 2.1513	Sterimol/B2: 2.16814	Sterimol/B3: 2.98791
Sterimol/B4: 5.01254	Sterimol/L: 9.04768

Surface and Volume Properties
Accessible surface: 295.544	Positive charged surface: 201.898	Negative charged surface: 93.6464	Volume: 119.5
Hydrophobic surface: 130.89	Hydrophilic surface: 164.654

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.