MMsINC Database Search


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MMsINC code: MMs00854270

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(C)c1cc2nc(nc(c2cc1)C)Nc1nc(C)c(C)c(n1)C

InChI:

InChI=1/C17H19N5O/c1-9-10(2)18-16(19-11(9)3)22-17-20-12(4)14-7-6-13(23-5)8-15(14)21-17/h6-8H,1-5H3,(H,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6139 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -5.0121	SlogP: 3.40568	Reactive groups: 0

Topological Properties
Globularity: 0.0119135	Sterimol/B1: 2.51231	Sterimol/B2: 2.51822	Sterimol/B3: 4.054
Sterimol/B4: 7.62885	Sterimol/L: 15.076

Surface and Volume Properties
Accessible surface: 555.443	Positive charged surface: 384.836	Negative charged surface: 165.297	Volume: 304.75
Hydrophobic surface: 459.138	Hydrophilic surface: 96.305

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.