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NCID-ZINC01695679

MMsINC code: MMs02326581

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

N(=C\c1ccccc1)/CCC

InChI:

InChI=1/C10H13N/c1-2-8-11-9-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9223 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -2.01474	SlogP: 2.5155	Reactive groups: 0

Topological Properties
Globularity: 0.0352734	Sterimol/B1: 2.60266	Sterimol/B2: 3.40677	Sterimol/B3: 3.82442
Sterimol/B4: 3.89988	Sterimol/L: 13.2561

Surface and Volume Properties
Accessible surface: 384.346	Positive charged surface: 262.078	Negative charged surface: 122.268	Volume: 171.625
Hydrophobic surface: 343.374	Hydrophilic surface: 40.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02326582
NCID-ZINC01695679