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COMGENEX-ZINC06690631

MMsINC code: MMs01186090

Type: Ionized
Formula: C₁₇H₂₃N₄O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)C(CC)C)CNC(=O)NC(C)C

InChI:

InChI=1/C17H24N4O3/c1-5-11(4)21-14-7-6-12(16(22)23)8-13(14)20-15(21)9-18-17(24)19-10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,22,23)(H2,18,19,24)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.88999 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -3.25822	SlogP: 1.9403	Reactive groups: 1

Topological Properties
Globularity: 0.0986562	Sterimol/B1: 2.39886	Sterimol/B2: 2.95682	Sterimol/B3: 4.65769
Sterimol/B4: 7.24763	Sterimol/L: 17.361

Surface and Volume Properties
Accessible surface: 572.917	Positive charged surface: 351.246	Negative charged surface: 221.671	Volume: 328.875
Hydrophobic surface: 330.806	Hydrophilic surface: 242.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01186089
COMGENEX-ZINC06690631