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NCID-ZINC05049521

MMsINC code: MMs02433273

Type: Neutral
Formula: C₆H₁₃N₃O

SMILES:

O=C(NN)C1NCCCC1

InChI:

InChI=1/C6H13N3O/c7-9-6(10)5-3-1-2-4-8-5/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1261 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 143.19 g/mol	logS: -0.37012	SlogP: -0.8816	Reactive groups: 0

Topological Properties
Globularity: 0.117889	Sterimol/B1: 2.33902	Sterimol/B2: 2.98327	Sterimol/B3: 3.04115
Sterimol/B4: 4.77876	Sterimol/L: 11.0441

Surface and Volume Properties
Accessible surface: 331.076	Positive charged surface: 253.571	Negative charged surface: 77.5053	Volume: 142.5
Hydrophobic surface: 181.978	Hydrophilic surface: 149.098

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02433274
NCID-ZINC05049521