MMsINC Database Search


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MMsINC code: MMs03883975

Type: Neutral
Formula: C₁₃H₁₈N₆O₂

SMILES:

O(C(=O)c1cnc(nc1N)NCCCn1ccnc1)CC

InChI:

InChI=1/C13H18N6O2/c1-2-21-12(20)10-8-17-13(18-11(10)14)16-4-3-6-19-7-5-15-9-19/h5,7-9H,2-4,6H2,1H3,(H3,14,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.16359 kcal/mol

Physical Properties
Molecular Weight: 290.327 g/mol	logS: -1.92136	SlogP: 1.2006	Reactive groups: 0

Topological Properties
Globularity: 0.0228169	Sterimol/B1: 2.04183	Sterimol/B2: 3.52373	Sterimol/B3: 3.68969
Sterimol/B4: 7.41283	Sterimol/L: 19.5619

Surface and Volume Properties
Accessible surface: 570.405	Positive charged surface: 460.25	Negative charged surface: 110.155	Volume: 274.875
Hydrophobic surface: 357.644	Hydrophilic surface: 212.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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.