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MMsINC code: MMs03781495

Type: Neutral
Formula: C₉H₁₅N₃O₃

SMILES:

O=C1NC(=O)N(C=C1C)CCC(N)CO

InChI:

InChI=1/C9H15N3O3/c1-6-4-12(3-2-7(10)5-13)9(15)11-8(6)14/h4,7,13H,2-3,5,10H2,1H3,(H,11,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.35215 kcal/mol

Physical Properties
Molecular Weight: 213.237 g/mol	logS: -0.0146	SlogP: -0.8483	Reactive groups: 0

Topological Properties
Globularity: 0.0862618	Sterimol/B1: 2.32606	Sterimol/B2: 2.61514	Sterimol/B3: 3.5327
Sterimol/B4: 6.06445	Sterimol/L: 13.4542

Surface and Volume Properties
Accessible surface: 422.417	Positive charged surface: 290.291	Negative charged surface: 132.126	Volume: 199
Hydrophobic surface: 209.278	Hydrophilic surface: 213.139

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

MMs03781496
PUBCHEM-ZINC06523370