MMsINC Database Search


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MMsINC code: MMs00164184

Type: Neutral
Formula: C₁₇H₁₇N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C17H17N5O4/c1-10(23)11-5-4-6-12(7-11)19-13(24)8-22-9-18-15-14(22)16(25)21(3)17(26)20(15)2/h4-7,9H,8H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1889 kcal/mol

Physical Properties
Molecular Weight: 355.354 g/mol	logS: -2.99703	SlogP: 1.6326	Reactive groups: 0

Topological Properties
Globularity: 0.134875	Sterimol/B1: 2.38357	Sterimol/B2: 3.21059	Sterimol/B3: 6.00661
Sterimol/B4: 6.85166	Sterimol/L: 15.9839

Surface and Volume Properties
Accessible surface: 598.55	Positive charged surface: 415.13	Negative charged surface: 183.42	Volume: 318
Hydrophobic surface: 436.927	Hydrophilic surface: 161.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.