MMsINC Database Search


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MMsINC code: MMs01583060

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N\N=C(/Cc1[nH]c2c(n1)cccc2)\C)c1ccccc1

InChI:

InChI=1/C17H16N4O/c1-12(20-21-17(22)13-7-3-2-4-8-13)11-16-18-14-9-5-6-10-15(14)19-16/h2-10H,11H2,1H3,(H,18,19)(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.831 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.1573	SlogP: 2.91127	Reactive groups: 0

Topological Properties
Globularity: 0.0684782	Sterimol/B1: 2.88235	Sterimol/B2: 2.99524	Sterimol/B3: 5.29626
Sterimol/B4: 6.33889	Sterimol/L: 17.7222

Surface and Volume Properties
Accessible surface: 565.733	Positive charged surface: 316.448	Negative charged surface: 249.285	Volume: 286
Hydrophobic surface: 464.708	Hydrophilic surface: 101.025

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.