MMsINC Database Search


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MMsINC code: MMs00302192

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(NCc1ccncc1)c1nnn(c1)C(C)c1ccccc1

InChI:

InChI=1/C17H17N5O/c1-13(15-5-3-2-4-6-15)22-12-16(20-21-22)17(23)19-11-14-7-9-18-10-8-14/h2-10,12-13H,11H2,1H3,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4988 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.13911	SlogP: 2.5743	Reactive groups: 0

Topological Properties
Globularity: 0.0658339	Sterimol/B1: 2.39021	Sterimol/B2: 3.51636	Sterimol/B3: 4.02027
Sterimol/B4: 7.02881	Sterimol/L: 16.8203

Surface and Volume Properties
Accessible surface: 583.418	Positive charged surface: 355.589	Negative charged surface: 227.829	Volume: 299.5
Hydrophobic surface: 440.585	Hydrophilic surface: 142.833

Pharmacophoric Properties
Hydrogen bond donors: 1	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.