MMsINC Database Search


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MMsINC code: MMs01331503

Type: Neutral
Formula: C₁₈H₁₈N₆O₂

SMILES:

OC1(c2c(NC1=O)cccc2)c1c(nn(c1N)-c1nc(cc(n1)C)C)C

InChI:

InChI=1/C18H18N6O2/c1-9-8-10(2)21-17(20-9)24-15(19)14(11(3)23-24)18(26)12-6-4-5-7-13(12)22-16(18)25/h4-8,26H,19H2,1-3H3,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.245 kcal/mol

Physical Properties
Molecular Weight: 350.382 g/mol	logS: -3.90555	SlogP: 1.66926	Reactive groups: 0

Topological Properties
Globularity: 0.0699577	Sterimol/B1: 2.29726	Sterimol/B2: 3.75462	Sterimol/B3: 4.51835
Sterimol/B4: 7.27172	Sterimol/L: 15.928

Surface and Volume Properties
Accessible surface: 581.353	Positive charged surface: 359.206	Negative charged surface: 222.147	Volume: 318.375
Hydrophobic surface: 414.491	Hydrophilic surface: 166.862

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.