MMsINC Database Search


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MMsINC code: MMs03204213

Type: Neutral
Formula: C₇H₁₁N₃O₂

SMILES:

OCCn1c(cnc1C)C(=O)N

InChI:

InChI=1/C7H11N3O2/c1-5-9-4-6(7(8)12)10(5)2-3-11/h4,11H,2-3H2,1H3,(H2,8,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.70571 kcal/mol

Physical Properties
Molecular Weight: 169.184 g/mol	logS: -0.0779	SlogP: -0.45088	Reactive groups: 0

Topological Properties
Globularity: 0.0992109	Sterimol/B1: 2.54343	Sterimol/B2: 2.72644	Sterimol/B3: 2.88487
Sterimol/B4: 6.70716	Sterimol/L: 9.53917

Surface and Volume Properties
Accessible surface: 354.482	Positive charged surface: 256.376	Negative charged surface: 98.1062	Volume: 158.75
Hydrophobic surface: 184.574	Hydrophilic surface: 169.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.