MMsINC Database Search


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MMsINC code: MMs01752110

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CC(CN3c1cc(ccc1)C)C)C

InChI:

InChI=1/C17H19N5O2/c1-10-5-4-6-12(7-10)21-8-11(2)9-22-13-14(18-16(21)22)20(3)17(24)19-15(13)23/h4-7,11H,8-9H2,1-3H3,(H,19,23,24)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1036 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.17363	SlogP: 2.54532	Reactive groups: 0

Topological Properties
Globularity: 0.0361241	Sterimol/B1: 2.55481	Sterimol/B2: 2.62104	Sterimol/B3: 3.4107
Sterimol/B4: 9.75463	Sterimol/L: 13.7708

Surface and Volume Properties
Accessible surface: 539.876	Positive charged surface: 360.957	Negative charged surface: 178.919	Volume: 302.125
Hydrophobic surface: 375.299	Hydrophilic surface: 164.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.