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MMsINC code: MMs03288711

Type: Neutral
Formula: C₁₂H₂₆N₆O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCCN=C(N)N)CCCCN

InChI:

InChI=1/C12H26N6O3/c13-6-2-1-5-9(11(20)21)18-10(19)8(14)4-3-7-17-12(15)16/h8-9H,1-7,13-14H2,(H,18,19)(H,20,21)(H4,15,16,17)/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9979 kcal/mol

Physical Properties
Molecular Weight: 302.379 g/mol	logS: -0.47106	SlogP: -1.9343	Reactive groups: 0

Topological Properties
Globularity: 0.0614512	Sterimol/B1: 3.07461	Sterimol/B2: 3.51779	Sterimol/B3: 5.82349
Sterimol/B4: 6.44372	Sterimol/L: 15.3309

Surface and Volume Properties
Accessible surface: 599.214	Positive charged surface: 457.451	Negative charged surface: 141.763	Volume: 293.875
Hydrophobic surface: 217.625	Hydrophilic surface: 381.589

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03288712
PUBCHEM-ZINC05501197