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MMsINC code: MMs01179726

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1[nH]ccn1)c1n[nH]c(c1)C

InChI:

InChI=1/C17H19N5O/c1-12-10-15(21-20-12)17(23)22(11-16-18-8-9-19-16)13(2)14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7197 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -2.62642	SlogP: 3.20672	Reactive groups: 0

Topological Properties
Globularity: 0.104601	Sterimol/B1: 2.37475	Sterimol/B2: 3.20848	Sterimol/B3: 3.94253
Sterimol/B4: 9.65551	Sterimol/L: 14.0824

Surface and Volume Properties
Accessible surface: 548.38	Positive charged surface: 352.213	Negative charged surface: 196.166	Volume: 301.25
Hydrophobic surface: 420.588	Hydrophilic surface: 127.792

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.