MMsINC Database Search


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MMsINC code: MMs02244308

Type: Neutral
Formula: C₁₃H₁₇N₅O

SMILES:

O(C)c1ccc(cc1N)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C13H17N5O/c1-3-9-11(12(15)18-13(16)17-9)7-4-5-10(19-2)8(14)6-7/h4-6H,3,14H2,1-2H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4479 kcal/mol

Physical Properties
Molecular Weight: 259.313 g/mol	logS: -3.3553	SlogP: 1.46117	Reactive groups: 0

Topological Properties
Globularity: 0.152422	Sterimol/B1: 2.45078	Sterimol/B2: 2.60613	Sterimol/B3: 4.95748
Sterimol/B4: 7.37409	Sterimol/L: 14.8635

Surface and Volume Properties
Accessible surface: 487.486	Positive charged surface: 380.426	Negative charged surface: 105.679	Volume: 250.25
Hydrophobic surface: 237.112	Hydrophilic surface: 250.374

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.