MMsINC Database Search


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MMsINC code: MMs01605379

Type: Neutral
Formula: C₁₇H₁₆N₆O₂

SMILES:

O=C1N(N=Nc2c1cccc2)Cn1c2c(nc1NCCO)cccc2

InChI:

InChI=1/C17H16N6O2/c24-10-9-18-17-19-14-7-3-4-8-15(14)22(17)11-23-16(25)12-5-1-2-6-13(12)20-21-23/h1-8,24H,9-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0047 kcal/mol

Physical Properties
Molecular Weight: 336.355 g/mol	logS: -3.76393	SlogP: 2.8191	Reactive groups: 0

Topological Properties
Globularity: 0.113274	Sterimol/B1: 2.78962	Sterimol/B2: 4.80643	Sterimol/B3: 4.87493
Sterimol/B4: 7.44669	Sterimol/L: 14.3014

Surface and Volume Properties
Accessible surface: 561.359	Positive charged surface: 352.468	Negative charged surface: 208.891	Volume: 307
Hydrophobic surface: 457.459	Hydrophilic surface: 103.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.