MMsINC Database Search


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MMsINC code: MMs00113819

Type: Neutral
Formula: C₁₅H₁₉N₅O₃

SMILES:

o1cccc1CNc1nc2N(C)C(=O)N(C)C(=O)c2n1CCC

InChI:

InChI=1/C15H19N5O3/c1-4-7-20-11-12(18(2)15(22)19(3)13(11)21)17-14(20)16-9-10-6-5-8-23-10/h5-6,8H,4,7,9H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.852 kcal/mol

Physical Properties
Molecular Weight: 317.349 g/mol	logS: -3.13498	SlogP: 2.6728	Reactive groups: 0

Topological Properties
Globularity: 0.0499119	Sterimol/B1: 2.01523	Sterimol/B2: 2.97903	Sterimol/B3: 3.59106
Sterimol/B4: 9.61791	Sterimol/L: 16.1528

Surface and Volume Properties
Accessible surface: 571.105	Positive charged surface: 405.308	Negative charged surface: 165.798	Volume: 294.875
Hydrophobic surface: 435.174	Hydrophilic surface: 135.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.