MMsINC Database Search


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MMsINC code: MMs00287572

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O=C(NCC=C)c1ccncc1

InChI:

InChI=1/C9H10N2O/c1-2-5-11-9(12)8-3-6-10-7-4-8/h2-4,6-7H,1,5H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1364 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -0.7691	SlogP: 0.9974	Reactive groups: 0

Topological Properties
Globularity: 0.028366	Sterimol/B1: 2.24769	Sterimol/B2: 3.17131	Sterimol/B3: 3.78738
Sterimol/B4: 4.24868	Sterimol/L: 12.7867

Surface and Volume Properties
Accessible surface: 375.149	Positive charged surface: 247.179	Negative charged surface: 127.97	Volume: 166.75
Hydrophobic surface: 253.161	Hydrophilic surface: 121.988

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.