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MMsINC code: MMs01837746

Type: Neutral
Formula: C₁₁H₂₁N₅O₂

SMILES:

O=C1NCCNC1CC(=O)NN1CCN(CC1)C

InChI:

InChI=1/C11H21N5O2/c1-15-4-6-16(7-5-15)14-10(17)8-9-11(18)13-3-2-12-9/h9,12H,2-8H2,1H3,(H,13,18)(H,14,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8779 kcal/mol

Physical Properties
Molecular Weight: 255.322 g/mol	logS: 0.44702	SlogP: -2.2569	Reactive groups: 0

Topological Properties
Globularity: 0.0561296	Sterimol/B1: 2.95578	Sterimol/B2: 3.38785	Sterimol/B3: 3.85275
Sterimol/B4: 4.77331	Sterimol/L: 15.9543

Surface and Volume Properties
Accessible surface: 499.855	Positive charged surface: 438.53	Negative charged surface: 61.3253	Volume: 246.5
Hydrophobic surface: 372.709	Hydrophilic surface: 127.146

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01837747
IBS-ZINC02342391