MMsINC Database Search


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MMsINC code: MMs02069015

Type: Neutral
Formula: C₉H₁₄N₆O

SMILES:

O(CCCNc1ncnc2n(nnc12)C)C

InChI:

InChI=1/C9H14N6O/c1-15-9-7(13-14-15)8(11-6-12-9)10-4-3-5-16-2/h6H,3-5H2,1-2H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0071 kcal/mol

Physical Properties
Molecular Weight: 222.252 g/mol	logS: -1.17016	SlogP: 0.5659	Reactive groups: 0

Topological Properties
Globularity: 0.0157157	Sterimol/B1: 2.37545	Sterimol/B2: 2.51287	Sterimol/B3: 3.49374
Sterimol/B4: 5.14799	Sterimol/L: 16.4823

Surface and Volume Properties
Accessible surface: 461.74	Positive charged surface: 380.545	Negative charged surface: 81.1954	Volume: 211.875
Hydrophobic surface: 312.65	Hydrophilic surface: 149.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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.