MMsINC Database Search


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MMsINC code: MMs02209145

Type: Neutral
Formula: C₁₀H₁₅N₃O₃

SMILES:

O=C1N=C(N)C=CN1CC(O)COCC=C

InChI:

InChI=1/C10H15N3O3/c1-2-5-16-7-8(14)6-13-4-3-9(11)12-10(13)15/h2-4,8,14H,1,5-7H2,(H2,11,12,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0394 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -0.94415	SlogP: -0.1436	Reactive groups: 0

Topological Properties
Globularity: 0.0640267	Sterimol/B1: 2.64634	Sterimol/B2: 3.21324	Sterimol/B3: 4.24631
Sterimol/B4: 4.26467	Sterimol/L: 15.9467

Surface and Volume Properties
Accessible surface: 465.568	Positive charged surface: 303.593	Negative charged surface: 161.975	Volume: 213.375
Hydrophobic surface: 224.219	Hydrophilic surface: 241.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.