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MMsINC code: MMs03077128

Type: Neutral
Formula: C₁₈H₁₈N₆O

SMILES:

O(C)c1cc2c(n(cc2)Cc2cnc3nc(nc(N)c3c2C)N)cc1

InChI:

InChI=1/C18H18N6O/c1-10-12(8-21-17-15(10)16(19)22-18(20)23-17)9-24-6-5-11-7-13(25-2)3-4-14(11)24/h3-8H,9H2,1-2H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7152 kcal/mol

Physical Properties
Molecular Weight: 334.383 g/mol	logS: -4.94421	SlogP: 2.77562	Reactive groups: 0

Topological Properties
Globularity: 0.0944305	Sterimol/B1: 2.78396	Sterimol/B2: 3.82252	Sterimol/B3: 3.84642
Sterimol/B4: 7.68801	Sterimol/L: 15.9088

Surface and Volume Properties
Accessible surface: 556.367	Positive charged surface: 380.973	Negative charged surface: 164.62	Volume: 313.25
Hydrophobic surface: 324.096	Hydrophilic surface: 232.271

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

MMs03077129
PUBCHEM-ZINC03814969