MMsINC Database Search


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MMsINC code: MMs03109408

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(C)c1ccccc1-c1cncnc1NCc1ncc(nc1)C

InChI:

InChI=1/C17H17N5O/c1-12-7-20-13(8-19-12)9-21-17-15(10-18-11-22-17)14-5-3-4-6-16(14)23-2/h3-8,10-11H,9H2,1-2H3,(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6346 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.59015	SlogP: 3.12912	Reactive groups: 0

Topological Properties
Globularity: 0.199187	Sterimol/B1: 3.86377	Sterimol/B2: 5.04624	Sterimol/B3: 5.53043
Sterimol/B4: 6.72948	Sterimol/L: 14.1252

Surface and Volume Properties
Accessible surface: 559.988	Positive charged surface: 429.419	Negative charged surface: 129.309	Volume: 299
Hydrophobic surface: 468.587	Hydrophilic surface: 91.401

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.