MMsINC Database Search


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MMsINC code: MMs00271597

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C1N=C(Nc2c1cccc2)Nc1nc(c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C19H17N5O/c1-10-8-14-12(3)20-18(22-16(14)9-11(10)2)24-19-21-15-7-5-4-6-13(15)17(25)23-19/h4-9H,1-3H3,(H2,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6744 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -6.46904	SlogP: 3.58886	Reactive groups: 0

Topological Properties
Globularity: 0.00521504	Sterimol/B1: 2.51205	Sterimol/B2: 2.51684	Sterimol/B3: 3.54734
Sterimol/B4: 5.33504	Sterimol/L: 17.8734

Surface and Volume Properties
Accessible surface: 569.632	Positive charged surface: 348.157	Negative charged surface: 216.165	Volume: 316.75
Hydrophobic surface: 438.556	Hydrophilic surface: 131.076

Pharmacophoric Properties
Hydrogen bond donors: 2	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.