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LOPAC-ZINC02572275

MMsINC code: MMs02125791

Type: Ionized
Formula: C₆H₁₂N₃+

SMILES:

[NH3+]C(Cc1nc[nH]c1)C

InChI:

InChI=1/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.34996 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 126.183 g/mol	logS: -0.17123	SlogP: -0.41743	Reactive groups: 0

Topological Properties
Globularity: 0.068735	Sterimol/B1: 2.83056	Sterimol/B2: 2.95677	Sterimol/B3: 3.23541
Sterimol/B4: 3.89638	Sterimol/L: 10.4999

Surface and Volume Properties
Accessible surface: 324.344	Positive charged surface: 275.921	Negative charged surface: 48.4233	Volume: 135.125
Hydrophobic surface: 195.64	Hydrophilic surface: 128.704

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

search links for this molecule:

Parent related molecule:

MMs02125789
LOPAC-ZINC02572275