MMsINC Database Search


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MMsINC code: MMs02125526

Type: Neutral
Formula: C₁₄H₂₃N₅O

SMILES:

OC(C(n1c2ncnc(N)c2nc1)CCCCCC)C

InChI:

InChI=1/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8058 kcal/mol

Physical Properties
Molecular Weight: 277.372 g/mol	logS: -4.11262	SlogP: 2.3963	Reactive groups: 0

Topological Properties
Globularity: 0.117482	Sterimol/B1: 4.09177	Sterimol/B2: 4.38898	Sterimol/B3: 4.70058
Sterimol/B4: 7.02272	Sterimol/L: 13.8232

Surface and Volume Properties
Accessible surface: 543.068	Positive charged surface: 419.375	Negative charged surface: 123.693	Volume: 282.75
Hydrophobic surface: 309.278	Hydrophilic surface: 233.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.