MMsINC Database Search


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MMsINC code: MMs02331430

Type: Neutral
Formula: C₉H₁₀N₂O

SMILES:

O=C1NNC(C1)c1ccccc1

InChI:

InChI=1/C9H10N2O/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7571 kcal/mol

Physical Properties
Molecular Weight: 162.192 g/mol	logS: -1.25906	SlogP: 0.8477	Reactive groups: 0

Topological Properties
Globularity: 0.129023	Sterimol/B1: 3.05234	Sterimol/B2: 3.4962	Sterimol/B3: 3.52978
Sterimol/B4: 4.09822	Sterimol/L: 11.4922

Surface and Volume Properties
Accessible surface: 353.335	Positive charged surface: 210.304	Negative charged surface: 143.031	Volume: 157.25
Hydrophobic surface: 236.255	Hydrophilic surface: 117.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.