MMsINC Database Search


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MMsINC code: MMs02700963

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

OC1CN(c2n(c3c(n2)N(C)C(=O)NC3=O)C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H19N5O3/c1-9-4-5-11(6-10(9)2)21-7-12(23)8-22-13-14(18-16(21)22)20(3)17(25)19-15(13)24/h4-6,12,23H,7-8H2,1-3H3,(H,19,24,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3049 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -4.04147	SlogP: 1.57854	Reactive groups: 0

Topological Properties
Globularity: 0.0261516	Sterimol/B1: 2.66855	Sterimol/B2: 3.28235	Sterimol/B3: 3.29537
Sterimol/B4: 8.57266	Sterimol/L: 14.9581

Surface and Volume Properties
Accessible surface: 557.611	Positive charged surface: 377.486	Negative charged surface: 180.124	Volume: 309
Hydrophobic surface: 363.879	Hydrophilic surface: 193.732

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.