MMsINC Database Search


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MMsINC code: MMs00089012

Type: Neutral
Formula: C₁₃H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)N(C)C)C

InChI:

InChI=1/C13H21N5O2/c1-8(2)6-7-18-9-10(14-12(18)16(3)4)17(5)13(20)15-11(9)19/h8H,6-7H2,1-5H3,(H,15,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8122 kcal/mol

Physical Properties
Molecular Weight: 279.344 g/mol	logS: -2.88289	SlogP: 1.5612	Reactive groups: 0

Topological Properties
Globularity: 0.122442	Sterimol/B1: 2.97277	Sterimol/B2: 3.9075	Sterimol/B3: 4.16298
Sterimol/B4: 7.26964	Sterimol/L: 13.8203

Surface and Volume Properties
Accessible surface: 512.741	Positive charged surface: 414.662	Negative charged surface: 98.0789	Volume: 272.875
Hydrophobic surface: 351.456	Hydrophilic surface: 161.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.