MMsINC Database Search


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MMsINC code: MMs02672829

Type: Neutral
Formula: C₆H₈N₂O

SMILES:

Oc1cc(N)ccc1N

InChI:

InChI=1/C6H8N2O/c7-4-1-2-5(8)6(9)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)=39.24 kcal/mol

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

Topological Properties
Globularity: 0.00781661	Sterimol/B1: 2.097	Sterimol/B2: 2.26756	Sterimol/B3: 2.6434
Sterimol/B4: 5.08301	Sterimol/L: 9.42448

Surface and Volume Properties
Accessible surface: 298.366	Positive charged surface: 204.519	Negative charged surface: 93.8469	Volume: 120.625
Hydrophobic surface: 131.278	Hydrophilic surface: 167.088

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.