MMsINC Database Search


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MMsINC code: MMs02815704

Type: Neutral
Formula: C₁₃H₂₁N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)N(C)C)CCCC

InChI:

InChI=1/C13H21N5O2/c1-6-7-8-18-10-9(11(19)17(5)13(18)20)16(4)12(14-10)15(2)3/h6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7857 kcal/mol

Physical Properties
Molecular Weight: 279.344 g/mol	logS: -2.26168	SlogP: 1.6574	Reactive groups: 0

Topological Properties
Globularity: 0.110981	Sterimol/B1: 2.50772	Sterimol/B2: 3.07466	Sterimol/B3: 4.25571
Sterimol/B4: 8.62227	Sterimol/L: 12.8806

Surface and Volume Properties
Accessible surface: 533.862	Positive charged surface: 452.759	Negative charged surface: 81.1031	Volume: 276.25
Hydrophobic surface: 431.451	Hydrophilic surface: 102.411

Pharmacophoric Properties
Hydrogen bond donors: 0	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.