MMsINC Database Search


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MMsINC code: MMs02828361

Type: Neutral
Formula: C₁₂H₁₅N₅O

SMILES:

OCC1CCC(n2c3ncnc(N)c3nc2)C=C1

InChI:

InChI=1/C12H15N5O/c13-11-10-12(15-6-14-11)17(7-16-10)9-3-1-8(5-18)2-4-9/h1,3,6-9,18H,2,4-5H2,(H2,13,14,15)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2023 kcal/mol

Physical Properties
Molecular Weight: 245.286 g/mol	logS: -2.01023	SlogP: 1.0036	Reactive groups: 0

Topological Properties
Globularity: 0.0932112	Sterimol/B1: 2.37656	Sterimol/B2: 3.66208	Sterimol/B3: 3.88813
Sterimol/B4: 5.64927	Sterimol/L: 13.6176

Surface and Volume Properties
Accessible surface: 447.205	Positive charged surface: 346.212	Negative charged surface: 100.994	Volume: 228.75
Hydrophobic surface: 219.918	Hydrophilic surface: 227.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.