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MMsINC code: MMs03779612

Type: Ionized
Formula: C₁₀H₁₆N₃O₃+

SMILES:

O=C1NC(=O)N(C=C1C)C1CC([NH2+]C1)CO

InChI:

InChI=1/C10H15N3O3/c1-6-4-13(10(16)12-9(6)15)8-2-7(5-14)11-3-8/h4,7-8,11,14H,2-3,5H2,1H3,(H,12,15,16)/p+1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7287 kcal/mol

Physical Properties
Molecular Weight: 226.256 g/mol	logS: -0.21463	SlogP: -1.8614	Reactive groups: 0

Topological Properties
Globularity: 0.118218	Sterimol/B1: 2.11344	Sterimol/B2: 3.12476	Sterimol/B3: 3.73448
Sterimol/B4: 7.19025	Sterimol/L: 12.3078

Surface and Volume Properties
Accessible surface: 426.629	Positive charged surface: 308.27	Negative charged surface: 118.359	Volume: 209.375
Hydrophobic surface: 224.593	Hydrophilic surface: 202.036

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03779611
PUBCHEM-ZINC06521207