MMsINC Database Search


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MMsINC code: MMs00102415

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccccc1CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5702 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -3.36045	SlogP: 1.99237	Reactive groups: 0

Topological Properties
Globularity: 0.118595	Sterimol/B1: 2.56582	Sterimol/B2: 3.87809	Sterimol/B3: 5.54503
Sterimol/B4: 5.70735	Sterimol/L: 15.917

Surface and Volume Properties
Accessible surface: 584.117	Positive charged surface: 421.735	Negative charged surface: 162.382	Volume: 318.25
Hydrophobic surface: 454.312	Hydrophilic surface: 129.805

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.