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MMsINC code: MMs02167939

Type: Neutral
Formula: C₁₅H₁₆N₆O₂

SMILES:

O1c2cc(ccc2OC1)CNCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C15H16N6O2/c16-14-13-15(19-7-18-14)21(8-20-13)4-3-17-6-10-1-2-11-12(5-10)23-9-22-11/h1-2,5,7-8,17H,3-4,6,9H2,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1156 kcal/mol

Physical Properties
Molecular Weight: 312.333 g/mol	logS: -2.88803	SlogP: 1.4598	Reactive groups: 0

Topological Properties
Globularity: 0.024003	Sterimol/B1: 2.93769	Sterimol/B2: 3.1922	Sterimol/B3: 3.41158
Sterimol/B4: 6.02404	Sterimol/L: 19.0552

Surface and Volume Properties
Accessible surface: 562.899	Positive charged surface: 429.932	Negative charged surface: 132.967	Volume: 286.625
Hydrophobic surface: 330.651	Hydrophilic surface: 232.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs02167940
MAYBRIDGE-ZINC04334881