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NCID-ZINC01761829

MMsINC code: MMs02367775

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(NCCN)c1ccccc1

InChI:

InChI=1/C9H12N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9014 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.22237	SlogP: 0.3751	Reactive groups: 0

Topological Properties
Globularity: 0.0153527	Sterimol/B1: 2.26667	Sterimol/B2: 2.50453	Sterimol/B3: 3.42386
Sterimol/B4: 4.47123	Sterimol/L: 13.2503

Surface and Volume Properties
Accessible surface: 381.724	Positive charged surface: 248.278	Negative charged surface: 133.447	Volume: 170.125
Hydrophobic surface: 270.018	Hydrophilic surface: 111.706

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02367776
NCID-ZINC01761829