MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00533972

Type: Neutral
Formula: C₁₈H₂₇N₇O₃

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCC\N=C/1\NCCC\1

InChI:

InChI=1/C18H27N7O3/c1-22-15-14(16(26)23(2)18(22)27)25(8-4-7-20-13-5-3-6-19-13)17(21-15)24-9-11-28-12-10-24/h3-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1173 kcal/mol

Physical Properties
Molecular Weight: 389.46 g/mol	logS: -2.2106	SlogP: 0.7999	Reactive groups: 0

Topological Properties
Globularity: 0.093318	Sterimol/B1: 2.56341	Sterimol/B2: 4.93741	Sterimol/B3: 6.03604
Sterimol/B4: 6.63772	Sterimol/L: 16.514

Surface and Volume Properties
Accessible surface: 660.801	Positive charged surface: 566.689	Negative charged surface: 94.112	Volume: 368.125
Hydrophobic surface: 491.343	Hydrophilic surface: 169.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.