MMsINC Database Search


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MMsINC code: MMs00994324

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1CN(C(N)=C1c1[nH]c2cc(ccc2n1)C)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C19H17N5O2/c1-10-2-7-13-14(8-10)23-19(22-13)16-15(25)9-24(17(16)20)12-5-3-11(4-6-12)18(21)26/h2-8H,9,20H2,1H3,(H2,21,26)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5925 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.86622	SlogP: 1.68682	Reactive groups: 1

Topological Properties
Globularity: 0.0258705	Sterimol/B1: 3.22376	Sterimol/B2: 3.52296	Sterimol/B3: 4.09499
Sterimol/B4: 5.37079	Sterimol/L: 19.5777

Surface and Volume Properties
Accessible surface: 597.567	Positive charged surface: 370.86	Negative charged surface: 226.707	Volume: 324.75
Hydrophobic surface: 372.131	Hydrophilic surface: 225.436

Pharmacophoric Properties
Hydrogen bond donors: 4	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.