MMsINC Database Search


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MMsINC code: MMs03033466

Type: Neutral
Formula: C₉H₁₅N₃O₃

SMILES:

O=C1N=C(N)C=CN1CCC(O)CCO

InChI:

InChI=1/C9H15N3O3/c10-8-2-5-12(9(15)11-8)4-1-7(14)3-6-13/h2,5,7,13-14H,1,3-4,6H2,(H2,10,11,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.96794 kcal/mol

Physical Properties
Molecular Weight: 213.237 g/mol	logS: -0.50628	SlogP: -0.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0592893	Sterimol/B1: 2.42586	Sterimol/B2: 3.17247	Sterimol/B3: 3.17369
Sterimol/B4: 5.17915	Sterimol/L: 15.1004

Surface and Volume Properties
Accessible surface: 428.402	Positive charged surface: 304.214	Negative charged surface: 124.188	Volume: 201.625
Hydrophobic surface: 209.104	Hydrophilic surface: 219.298

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.