MMsINC Database Search


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MMsINC code: MMs02005874

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(C)c1ccc(-n2cc(c3c2NC=NC3=O)-c2ccccc2)cc1

InChI:

InChI=1/C19H15N3O2/c1-24-15-9-7-14(8-10-15)22-11-16(13-5-3-2-4-6-13)17-18(22)20-12-21-19(17)23/h2-12H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2694 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.03684	SlogP: 3.7469	Reactive groups: 0

Topological Properties
Globularity: 0.0514355	Sterimol/B1: 2.83823	Sterimol/B2: 3.49903	Sterimol/B3: 3.96734
Sterimol/B4: 7.03779	Sterimol/L: 17.3551

Surface and Volume Properties
Accessible surface: 562.327	Positive charged surface: 344.169	Negative charged surface: 218.158	Volume: 302.125
Hydrophobic surface: 440.503	Hydrophilic surface: 121.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.