MMsINC Database Search


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MMsINC code: MMs00138648

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

O(CC)c1cc2c(nc(nc2C)Nc2nc(ccn2)C)cc1

InChI:

InChI=1/C16H17N5O/c1-4-22-12-5-6-14-13(9-12)11(3)19-16(20-14)21-15-17-8-7-10(2)18-15/h5-9H,4H2,1-3H3,(H,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1827 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -4.86545	SlogP: 3.17894	Reactive groups: 0

Topological Properties
Globularity: 0.00850146	Sterimol/B1: 2.51253	Sterimol/B2: 2.5135	Sterimol/B3: 2.9651
Sterimol/B4: 7.48635	Sterimol/L: 17.7676

Surface and Volume Properties
Accessible surface: 556.952	Positive charged surface: 386.748	Negative charged surface: 164.668	Volume: 286.875
Hydrophobic surface: 439.111	Hydrophilic surface: 117.841

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.