MMsINC Database Search


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MMsINC code: MMs00451270

Type: Neutral
Formula: C₁₃H₂₅N₅O₃

SMILES:

OC(=O)C(NC(=O)C1(N)CCCCC1)CCCNC(N)=N

InChI:

InChI=1/C13H25N5O3/c14-12(15)17-8-4-5-9(10(19)20)18-11(21)13(16)6-2-1-3-7-13/h9H,1-8,16H2,(H,18,21)(H,19,20)(H4,14,15,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8164 kcal/mol

Physical Properties
Molecular Weight: 299.375 g/mol	logS: -1.64553	SlogP: -0.51933	Reactive groups: 0

Topological Properties
Globularity: 0.0989635	Sterimol/B1: 2.49587	Sterimol/B2: 2.51181	Sterimol/B3: 5.27337
Sterimol/B4: 8.74233	Sterimol/L: 14.8112

Surface and Volume Properties
Accessible surface: 551.792	Positive charged surface: 405.574	Negative charged surface: 146.217	Volume: 285.5
Hydrophobic surface: 261.054	Hydrophilic surface: 290.738

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.