MMsINC Database Search


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MMsINC code: MMs00138000

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1cc(ccc1C)C)C

InChI:

InChI=1/C17H19N5O3/c1-10-5-6-11(2)12(7-10)19-13(23)8-22-9-18-15-14(22)16(24)21(4)17(25)20(15)3/h5-7,9H,8H2,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1255 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.31915	SlogP: 2.04684	Reactive groups: 0

Topological Properties
Globularity: 0.139872	Sterimol/B1: 2.10752	Sterimol/B2: 3.1161	Sterimol/B3: 5.9211
Sterimol/B4: 7.56728	Sterimol/L: 15.5032

Surface and Volume Properties
Accessible surface: 591.549	Positive charged surface: 427.7	Negative charged surface: 163.849	Volume: 316.75
Hydrophobic surface: 479.433	Hydrophilic surface: 112.116

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.