MMsINC Database Search


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MMsINC code: MMs01950461

Type: Neutral
Formula: C₁₈H₂₂N₆O₃

SMILES:

O(C)c1ccc(cc1)CCn1c2c(nc1NN=C(C)C)N(C)C(=O)NC2=O

InChI:

InChI=1/C18H22N6O3/c1-11(2)21-22-17-19-15-14(16(25)20-18(26)23(15)3)24(17)10-9-12-5-7-13(27-4)8-6-12/h5-8H,9-10H2,1-4H3,(H,19,22)(H,20,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7602 kcal/mol

Physical Properties
Molecular Weight: 370.413 g/mol	logS: -3.44346	SlogP: 2.50807	Reactive groups: 0

Topological Properties
Globularity: 0.0226533	Sterimol/B1: 2.54988	Sterimol/B2: 2.74028	Sterimol/B3: 3.11502
Sterimol/B4: 11.0354	Sterimol/L: 17.2106

Surface and Volume Properties
Accessible surface: 637.79	Positive charged surface: 442.403	Negative charged surface: 195.387	Volume: 346.125
Hydrophobic surface: 469.363	Hydrophilic surface: 168.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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.