MMsINC Database Search


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MMsINC code: MMs02411434

Type: Neutral
Formula: C₉H₁₂N₄O₃

SMILES:

O=C1NC=Nc2n(cnc12)CCOCCO

InChI:

InChI=1/C9H12N4O3/c14-2-4-16-3-1-13-6-12-7-8(13)10-5-11-9(7)15/h5-6,14H,1-4H2,(H,10,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4155 kcal/mol

Physical Properties
Molecular Weight: 224.22 g/mol	logS: -0.99024	SlogP: -0.4384	Reactive groups: 0

Topological Properties
Globularity: 0.0519611	Sterimol/B1: 2.55465	Sterimol/B2: 2.95775	Sterimol/B3: 3.24651
Sterimol/B4: 6.62633	Sterimol/L: 14.1441

Surface and Volume Properties
Accessible surface: 440.667	Positive charged surface: 345.759	Negative charged surface: 94.9081	Volume: 200.25
Hydrophobic surface: 247.63	Hydrophilic surface: 193.037

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.