MMsINC Database Search


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MMsINC code: MMs02614482

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(CCNc1nc(nc(c1)-c1ccncc1)-c1cccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4147 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.10266	SlogP: 2.6589	Reactive groups: 0

Topological Properties
Globularity: 0.0186303	Sterimol/B1: 2.41717	Sterimol/B2: 3.52489	Sterimol/B3: 5.93882
Sterimol/B4: 8.48593	Sterimol/L: 14.7364

Surface and Volume Properties
Accessible surface: 576.299	Positive charged surface: 439.151	Negative charged surface: 126.902	Volume: 298.5
Hydrophobic surface: 478.264	Hydrophilic surface: 98.035

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.