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NCID-ZINC01691445

MMsINC code: MMs02323519

Type: Tautomer
Formula: C₅H₁₁N

SMILES:

NC(CC)C=C

InChI:

InChI=1/C5H11N/c1-3-5(6)4-2/h3,5H,1,4,6H2,2H3/t5-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.666352 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 85.15 g/mol	logS: -0.30711	SlogP: 0.9097	Reactive groups: 0

Topological Properties
Globularity: 0.206522	Sterimol/B1: 2.54817	Sterimol/B2: 2.74069	Sterimol/B3: 3.24673
Sterimol/B4: 3.99994	Sterimol/L: 9.46551

Surface and Volume Properties
Accessible surface: 280.91	Positive charged surface: 199.77	Negative charged surface: 81.1408	Volume: 108.125
Hydrophobic surface: 160.682	Hydrophilic surface: 120.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02323518
NCID-ZINC01691445