MMsINC Database Search


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MMsINC code: MMs03548010

Type: Neutral
Formula: C₈H₁₃N₃O₃

SMILES:

O=C1N=C(N)C=CN1C(CCO)CO

InChI:

InChI=1/C8H13N3O3/c9-7-1-3-11(8(14)10-7)6(5-13)2-4-12/h1,3,6,12-13H,2,4-5H2,(H2,9,10,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8953 kcal/mol

Physical Properties
Molecular Weight: 199.21 g/mol	logS: -0.30451	SlogP: -0.9638	Reactive groups: 0

Topological Properties
Globularity: 0.224727	Sterimol/B1: 2.46081	Sterimol/B2: 4.35179	Sterimol/B3: 5.07402
Sterimol/B4: 5.30871	Sterimol/L: 10.7188

Surface and Volume Properties
Accessible surface: 387.967	Positive charged surface: 281.526	Negative charged surface: 106.441	Volume: 180.125
Hydrophobic surface: 164.885	Hydrophilic surface: 223.082

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: no related molecules available.