MMsINC Database Search


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MMsINC code: MMs02419302

Type: Neutral
Formula: C₈H₁₁N₃O₂

SMILES:

O1CCCC1N1C=CC(=NC1=O)N

InChI:

InChI=1/C8H11N3O2/c9-6-3-4-11(8(12)10-6)7-2-1-5-13-7/h3-4,7H,1-2,5H2,(H2,9,10,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.28966 kcal/mol

Physical Properties
Molecular Weight: 181.195 g/mol	logS: -1.08357	SlogP: 0.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0844439	Sterimol/B1: 2.50769	Sterimol/B2: 3.11936	Sterimol/B3: 3.42932
Sterimol/B4: 5.28179	Sterimol/L: 11.556

Surface and Volume Properties
Accessible surface: 351.771	Positive charged surface: 246.454	Negative charged surface: 105.317	Volume: 165
Hydrophobic surface: 207.858	Hydrophilic surface: 143.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.