MMsINC Database Search


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MMsINC code: MMs02360761

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(c1cc(N2C(N=C(N=C2N)N)(C)C)ccc1)c1ccccc1

InChI:

InChI=1/C18H19N5O/c1-18(2)22-16(19)21-17(20)23(18)14-10-6-9-13(11-14)15(24)12-7-4-3-5-8-12/h3-11H,1-2H3,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9629 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -4.88428	SlogP: 2.1031	Reactive groups: 0

Topological Properties
Globularity: 0.106353	Sterimol/B1: 2.10685	Sterimol/B2: 4.02338	Sterimol/B3: 5.56186
Sterimol/B4: 6.61174	Sterimol/L: 15.9582

Surface and Volume Properties
Accessible surface: 563.373	Positive charged surface: 346.524	Negative charged surface: 216.849	Volume: 312.25
Hydrophobic surface: 336.163	Hydrophilic surface: 227.21

Pharmacophoric Properties
Hydrogen bond donors: 2	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.