MMsINC Database Search


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MMsINC code: MMs02101962

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O1c2nc(N)c(C#N)c(N)c2CC1COc1ccc(OC)cc1

InChI:

InChI=1/C16H16N4O3/c1-21-9-2-4-10(5-3-9)22-8-11-6-12-14(18)13(7-17)15(19)20-16(12)23-11/h2-5,11H,6,8H2,1H3,(H4,18,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8153 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -2.6713	SlogP: 1.50875	Reactive groups: 0

Topological Properties
Globularity: 0.031811	Sterimol/B1: 2.43253	Sterimol/B2: 3.4491	Sterimol/B3: 4.48628
Sterimol/B4: 5.2352	Sterimol/L: 19.4706

Surface and Volume Properties
Accessible surface: 567.992	Positive charged surface: 388.129	Negative charged surface: 179.863	Volume: 287.125
Hydrophobic surface: 326.672	Hydrophilic surface: 241.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.