MMsINC Database Search


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MMsINC code: MMs00407983

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)Nc1ccccc1C)C

InChI:

InChI=1/C17H19N5O3/c1-11-6-4-5-7-12(11)19-13(23)8-9-22-10-18-15-14(22)16(24)21(3)17(25)20(15)2/h4-7,10H,8-9H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0941 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -2.72715	SlogP: 2.12852	Reactive groups: 0

Topological Properties
Globularity: 0.0700192	Sterimol/B1: 2.42333	Sterimol/B2: 3.32395	Sterimol/B3: 5.58545
Sterimol/B4: 6.4082	Sterimol/L: 17.7193

Surface and Volume Properties
Accessible surface: 591.807	Positive charged surface: 426.028	Negative charged surface: 165.779	Volume: 317.125
Hydrophobic surface: 471.173	Hydrophilic surface: 120.634

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.