MMsINC Database Search


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MMsINC code: MMs02631446

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O(C)c1nc(nc(c1)C)Nc1nc(c2cc(ccc2n1)C)C

InChI:

InChI=1/C16H17N5O/c1-9-5-6-13-12(7-9)11(3)18-16(19-13)21-15-17-10(2)8-14(20-15)22-4/h5-8H,1-4H3,(H,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1975 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -5.32342	SlogP: 3.09726	Reactive groups: 0

Topological Properties
Globularity: 0.0114395	Sterimol/B1: 2.37563	Sterimol/B2: 2.51229	Sterimol/B3: 4.13357
Sterimol/B4: 6.96027	Sterimol/L: 15.8846

Surface and Volume Properties
Accessible surface: 532.203	Positive charged surface: 358.614	Negative charged surface: 168.279	Volume: 287.375
Hydrophobic surface: 427.869	Hydrophilic surface: 104.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.