MMsINC Database Search


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MMsINC code: MMs01941030

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

o1cccc1Cn1c2ncnc(Nc3cccnc3)c2c(C)c1C

InChI:

InChI=1/C18H17N5O/c1-12-13(2)23(10-15-6-4-8-24-15)18-16(12)17(20-11-21-18)22-14-5-3-7-19-9-14/h3-9,11H,10H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9748 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -4.37548	SlogP: 4.09444	Reactive groups: 0

Topological Properties
Globularity: 0.0730348	Sterimol/B1: 2.18663	Sterimol/B2: 3.3993	Sterimol/B3: 4.17161
Sterimol/B4: 7.72752	Sterimol/L: 16.1782

Surface and Volume Properties
Accessible surface: 556.126	Positive charged surface: 371.249	Negative charged surface: 179.506	Volume: 309.125
Hydrophobic surface: 472.809	Hydrophilic surface: 83.317

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.