MMsINC Database Search


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MMsINC code: MMs01530699

Type: Neutral
Formula: C₁₄H₁₇N₅O₂

SMILES:

O(C)c1cc2nc(nc(c2cc1)C)N\C(=N\C(=O)CC)\N

InChI:

InChI=1/C14H17N5O2/c1-4-12(20)18-13(15)19-14-16-8(2)10-6-5-9(21-3)7-11(10)17-14/h5-7H,4H2,1-3H3,(H3,15,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5902 kcal/mol

Physical Properties
Molecular Weight: 287.323 g/mol	logS: -3.94044	SlogP: 1.61002	Reactive groups: 0

Topological Properties
Globularity: 0.0158607	Sterimol/B1: 2.35824	Sterimol/B2: 2.56969	Sterimol/B3: 3.63801
Sterimol/B4: 8.26113	Sterimol/L: 12.9075

Surface and Volume Properties
Accessible surface: 531.253	Positive charged surface: 383.689	Negative charged surface: 141.606	Volume: 271.125
Hydrophobic surface: 345.246	Hydrophilic surface: 186.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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.