MMsINC Database Search


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MMsINC code: MMs01064935

Type: Neutral
Formula: C₁₂H₁₇N₅O

SMILES:

O(CCNc1ncnc2n3CCCCc3nc12)C

InChI:

InChI=1/C12H17N5O/c1-18-7-5-13-11-10-12(15-8-14-11)17-6-3-2-4-9(17)16-10/h8H,2-7H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5408 kcal/mol

Physical Properties
Molecular Weight: 247.302 g/mol	logS: -2.03554	SlogP: 1.48727	Reactive groups: 0

Topological Properties
Globularity: 0.0332147	Sterimol/B1: 2.27552	Sterimol/B2: 2.41056	Sterimol/B3: 3.57874
Sterimol/B4: 7.60743	Sterimol/L: 15.2888

Surface and Volume Properties
Accessible surface: 496.623	Positive charged surface: 438.886	Negative charged surface: 57.7373	Volume: 240
Hydrophobic surface: 386.565	Hydrophilic surface: 110.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.