MMsINC Database Search


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MMsINC code: MMs03809498

Type: Neutral
Formula: C₁₀H₁₅N₃O₃

SMILES:

O=C1N=C(N)C=CN1C1CC(C1)(CO)CO

InChI:

InChI=1/C10H15N3O3/c11-8-1-2-13(9(16)12-8)7-3-10(4-7,5-14)6-15/h1-2,7,14-15H,3-6H2,(H2,11,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6233 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -0.60601	SlogP: -0.5737	Reactive groups: 0

Topological Properties
Globularity: 0.142558	Sterimol/B1: 2.57743	Sterimol/B2: 3.59949	Sterimol/B3: 4.13735
Sterimol/B4: 5.02911	Sterimol/L: 12.4236

Surface and Volume Properties
Accessible surface: 407.611	Positive charged surface: 229.683	Negative charged surface: 93.4456	Volume: 205.5
Hydrophobic surface: 195.132	Hydrophilic surface: 212.479

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