MMsINC Database Search


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MMsINC code: MMs01606336

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)-c1ccncc1)Cc1ccccc1

InChI:

InChI=1/C19H17N5O2/c1-2-23-15-17(21-16(23)14-8-10-20-11-9-14)24(19(26)22-18(15)25)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6529 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.31695	SlogP: 3.3678	Reactive groups: 0

Topological Properties
Globularity: 0.0716243	Sterimol/B1: 3.27679	Sterimol/B2: 3.41894	Sterimol/B3: 3.72311
Sterimol/B4: 8.40864	Sterimol/L: 15.067

Surface and Volume Properties
Accessible surface: 567.412	Positive charged surface: 367.689	Negative charged surface: 199.723	Volume: 322.5
Hydrophobic surface: 405.436	Hydrophilic surface: 161.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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.