MMsINC Database Search


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

MMsINC code: MMs00147578

Type: Neutral
Formula: C₁₇H₁₈N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C17H18N6O4/c1-10(24)19-11-4-6-12(7-5-11)20-13(25)8-23-9-18-15-14(23)16(26)22(3)17(27)21(15)2/h4-7,9H,8H2,1-3H3,(H,19,24)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3303 kcal/mol

Physical Properties
Molecular Weight: 370.369 g/mol	logS: -2.89421	SlogP: 1.3884	Reactive groups: 0

Topological Properties
Globularity: 0.0929243	Sterimol/B1: 3.49407	Sterimol/B2: 3.53307	Sterimol/B3: 5.01258
Sterimol/B4: 6.80496	Sterimol/L: 18.2674

Surface and Volume Properties
Accessible surface: 622.519	Positive charged surface: 448.134	Negative charged surface: 174.385	Volume: 328.75
Hydrophobic surface: 448.639	Hydrophilic surface: 173.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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.