MMsINC Database Search


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MMsINC code: MMs03004010

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(NCC)c1ccncc1

InChI:

InChI=1/C8H10N2O/c1-2-10-8(11)7-3-5-9-6-4-7/h3-6H,2H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2721 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -0.60008	SlogP: 0.8313	Reactive groups: 0

Topological Properties
Globularity: 0.0199064	Sterimol/B1: 2.37541	Sterimol/B2: 2.37625	Sterimol/B3: 3.61014
Sterimol/B4: 4.33803	Sterimol/L: 12.0504

Surface and Volume Properties
Accessible surface: 350.839	Positive charged surface: 254.233	Negative charged surface: 96.6054	Volume: 154.25
Hydrophobic surface: 267.846	Hydrophilic surface: 82.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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.