MMsINC Database Search


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MMsINC code: MMs00192884

Type: Neutral
Formula: C₁₇H₁₉N₅O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H19N5O4/c1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)9-13(23)18-8-11-4-6-12(26-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1041 kcal/mol

Physical Properties
Molecular Weight: 357.37 g/mol	logS: -2.67918	SlogP: 1.3827	Reactive groups: 0

Topological Properties
Globularity: 0.027174	Sterimol/B1: 2.74496	Sterimol/B2: 3.72478	Sterimol/B3: 3.8114
Sterimol/B4: 6.26326	Sterimol/L: 19.8534

Surface and Volume Properties
Accessible surface: 618.335	Positive charged surface: 469.866	Negative charged surface: 148.468	Volume: 325.125
Hydrophobic surface: 475.489	Hydrophilic surface: 142.846

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.