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MMsINC code: MMs01010103

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1N(C)C(c2c1[nH]nc2-c1ccccc1)c1ncccc1

InChI:

InChI=1/C17H14N4O/c1-21-16(12-9-5-6-10-18-12)13-14(11-7-3-2-4-8-11)19-20-15(13)17(21)22/h2-10,16H,1H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2602 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -3.19424	SlogP: 2.7422	Reactive groups: 0

Topological Properties
Globularity: 0.156085	Sterimol/B1: 2.29001	Sterimol/B2: 4.81117	Sterimol/B3: 5.46305
Sterimol/B4: 6.3634	Sterimol/L: 12.9095

Surface and Volume Properties
Accessible surface: 503.965	Positive charged surface: 323.276	Negative charged surface: 180.689	Volume: 275.125
Hydrophobic surface: 385.896	Hydrophilic surface: 118.069

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.