MMsINC Database Search


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MMsINC code: MMs00353310

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O(C)c1ccc(cc1)/C(=N/Nc1nc2[nH]c3c(cc(cc3)C)c2nn1)/C

InChI:

InChI=1/C19H18N6O/c1-11-4-9-16-15(10-11)17-18(20-16)21-19(25-23-17)24-22-12(2)13-5-7-14(26-3)8-6-13/h4-10H,1-3H3,(H2,20,21,24,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.669 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -6.20467	SlogP: 3.65922	Reactive groups: 0

Topological Properties
Globularity: 0.00347823	Sterimol/B1: 2.28646	Sterimol/B2: 2.51232	Sterimol/B3: 2.51627
Sterimol/B4: 7.14992	Sterimol/L: 20.826

Surface and Volume Properties
Accessible surface: 631.471	Positive charged surface: 392.657	Negative charged surface: 233.185	Volume: 330.25
Hydrophobic surface: 497.845	Hydrophilic surface: 133.626

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.