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PUBCHEM-ZINC02043392

MMsINC code: MMs02864033

Type: Neutral
Formula: C₆H₉N₃O

SMILES:

O=CC(N)Cc1[nH]cnc1

InChI:

InChI=1/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3439 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.158 g/mol	logS: 0.09904	SlogP: -0.52163	Reactive groups: 1

Topological Properties
Globularity: 0.12093	Sterimol/B1: 2.3647	Sterimol/B2: 2.64411	Sterimol/B3: 3.271
Sterimol/B4: 4.38388	Sterimol/L: 10.8996

Surface and Volume Properties
Accessible surface: 321.963	Positive charged surface: 258.128	Negative charged surface: 63.8355	Volume: 134.875
Hydrophobic surface: 167.951	Hydrophilic surface: 154.012

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02864034
PUBCHEM-ZINC02043392