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MMsINC code: MMs00314349

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(Nc1ccc(cc1)C)C(Cc1cc(ccc1)C)c1[nH]nnn1

InChI:

InChI=1/C18H19N5O/c1-12-6-8-15(9-7-12)19-18(24)16(17-20-22-23-21-17)11-14-5-3-4-13(2)10-14/h3-10,16H,11H2,1-2H3,(H,19,24)(H,20,21,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0029 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.85051	SlogP: 2.78151	Reactive groups: 0

Topological Properties
Globularity: 0.0370673	Sterimol/B1: 2.78034	Sterimol/B2: 3.40899	Sterimol/B3: 4.034
Sterimol/B4: 5.58754	Sterimol/L: 17.5359

Surface and Volume Properties
Accessible surface: 577.017	Positive charged surface: 311.321	Negative charged surface: 238.477	Volume: 312.75
Hydrophobic surface: 480.576	Hydrophilic surface: 96.441

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00314350
ASINEX-ZINC04169526