MMsINC Database Search


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MMsINC code: MMs00192882

Type: Neutral
Formula: C₁₇H₁₉N₅O₄

SMILES:

O(CC)c1ccccc1NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H19N5O4/c1-4-26-12-8-6-5-7-11(12)19-13(23)9-22-10-18-15-14(22)16(24)21(3)17(25)20(15)2/h5-8,10H,4,9H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6129 kcal/mol

Physical Properties
Molecular Weight: 357.37 g/mol	logS: -3.06235	SlogP: 1.8287	Reactive groups: 0

Topological Properties
Globularity: 0.104435	Sterimol/B1: 2.6983	Sterimol/B2: 3.3197	Sterimol/B3: 5.07067
Sterimol/B4: 7.6275	Sterimol/L: 16.7103

Surface and Volume Properties
Accessible surface: 627.214	Positive charged surface: 465.701	Negative charged surface: 161.513	Volume: 325.625
Hydrophobic surface: 477.92	Hydrophilic surface: 149.294

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

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Ions/Tautomers related molecules: no related molecules available.